Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65229/Gau-4564.inp -scrdir=/home/scan-user-1/run/65229/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4565. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861409.cx1b/rwf ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.43971 -1.14454 0.24763 C 0.1385 -0.71196 0.85454 C 0.14426 0.7152 0.85367 C 1.46081 1.12435 0.23417 O 2.20099 -0.0129 -0.10528 H -0.1401 -1.22897 1.79591 H -0.5328 2.33825 0.24551 O 1.98426 2.20683 0.01995 O 1.9667 -2.22681 0.04426 C -1.11416 1.40989 -0.11987 C -0.75146 0.76711 -1.46513 H -1.79738 2.27612 -0.58662 H -0.08828 1.21994 1.81881 H -1.49618 1.11234 -2.23393 H 0.24526 1.16445 -1.79837 C -1.16476 -1.41533 -0.16859 H -1.86701 -2.23425 -0.66827 H -0.57889 -2.32015 0.21341 C -2.28193 -0.74843 0.65213 H -3.27028 -1.07341 0.22503 H -2.24926 -1.14873 1.69996 C -2.26627 0.76018 0.67276 H -2.23175 1.1344 1.72986 H -3.2389 1.12246 0.24109 C -0.73979 -0.74021 -1.47644 H 0.27692 -1.11683 -1.77114 H -1.43642 -1.0802 -2.29198 The following ModRedundant input section has been read: B 2 16 D B 3 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 estimate D2E/DX2 ! ! R2 R(1,5) 1.4088 estimate D2E/DX2 ! ! R3 R(1,9) 1.2208 estimate D2E/DX2 ! ! R4 R(2,3) 1.4272 estimate D2E/DX2 ! ! R5 R(2,6) 1.1095 estimate D2E/DX2 ! ! R6 R(2,16) 1.8 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.5115 estimate D2E/DX2 ! ! R8 R(3,7) 1.8608 estimate D2E/DX2 ! ! R9 R(3,10) 1.7361 calc D2E/DXDY, step= 0.0026 ! ! R10 R(3,13) 1.1137 estimate D2E/DX2 ! ! R11 R(4,5) 1.3987 estimate D2E/DX2 ! ! R12 R(4,8) 1.2213 estimate D2E/DX2 ! ! R13 R(7,10) 1.1547 estimate D2E/DX2 ! ! R14 R(10,11) 1.5344 estimate D2E/DX2 ! ! R15 R(10,12) 1.1979 estimate D2E/DX2 ! ! R16 R(10,13) 2.2016 estimate D2E/DX2 ! ! R17 R(10,22) 1.542 estimate D2E/DX2 ! ! R18 R(11,14) 1.1247 estimate D2E/DX2 ! ! R19 R(11,15) 1.1236 estimate D2E/DX2 ! ! R20 R(11,25) 1.5074 estimate D2E/DX2 ! ! R21 R(16,17) 1.1889 estimate D2E/DX2 ! ! R22 R(16,18) 1.1436 estimate D2E/DX2 ! ! R23 R(16,19) 1.5383 estimate D2E/DX2 ! ! R24 R(16,25) 1.5319 estimate D2E/DX2 ! ! R25 R(19,20) 1.1247 estimate D2E/DX2 ! ! R26 R(19,21) 1.1222 estimate D2E/DX2 ! ! R27 R(19,22) 1.5088 estimate D2E/DX2 ! ! R28 R(22,23) 1.1219 estimate D2E/DX2 ! ! R29 R(22,24) 1.1241 estimate D2E/DX2 ! ! R30 R(25,26) 1.1236 estimate D2E/DX2 ! ! R31 R(25,27) 1.1252 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.7897 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.246 estimate D2E/DX2 ! ! A3 A(5,1,9) 115.9199 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.5425 estimate D2E/DX2 ! ! A5 A(1,2,6) 115.2683 estimate D2E/DX2 ! ! A6 A(3,2,6) 117.8712 estimate D2E/DX2 ! ! A7 A(2,3,4) 105.9299 estimate D2E/DX2 ! ! A8 A(2,3,7) 150.5703 estimate D2E/DX2 ! ! A9 A(2,3,13) 116.8618 estimate D2E/DX2 ! ! A10 A(4,3,7) 86.9542 estimate D2E/DX2 ! ! A11 A(4,3,13) 114.4804 estimate D2E/DX2 ! ! A12 A(7,3,13) 79.1609 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.896 estimate D2E/DX2 ! ! A14 A(3,4,8) 133.2461 estimate D2E/DX2 ! ! A15 A(5,4,8) 116.8249 estimate D2E/DX2 ! ! A16 A(1,5,4) 107.8401 estimate D2E/DX2 ! ! A17 A(3,7,10) 65.5024 estimate D2E/DX2 ! ! A18 A(7,10,11) 119.6838 estimate D2E/DX2 ! ! A19 A(7,10,12) 80.1585 estimate D2E/DX2 ! ! A20 A(7,10,13) 63.6483 estimate D2E/DX2 ! ! A21 A(7,10,22) 123.523 estimate D2E/DX2 ! ! A22 A(11,10,12) 95.5161 estimate D2E/DX2 ! ! A23 A(11,10,13) 128.7366 estimate D2E/DX2 ! ! A24 A(11,10,22) 116.7924 estimate D2E/DX2 ! ! A25 A(12,10,13) 132.1647 estimate D2E/DX2 ! ! A26 A(12,10,22) 94.5209 estimate D2E/DX2 ! ! A27 A(13,10,22) 81.9036 estimate D2E/DX2 ! ! A28 A(10,11,14) 108.3131 estimate D2E/DX2 ! ! A29 A(10,11,15) 108.758 estimate D2E/DX2 ! ! A30 A(10,11,25) 115.2958 estimate D2E/DX2 ! ! A31 A(14,11,15) 106.029 estimate D2E/DX2 ! ! A32 A(14,11,25) 107.8754 estimate D2E/DX2 ! ! A33 A(15,11,25) 110.153 estimate D2E/DX2 ! ! A34 A(3,13,10) 51.1916 estimate D2E/DX2 ! ! A35 A(17,16,18) 84.146 estimate D2E/DX2 ! ! A36 A(17,16,19) 95.3868 estimate D2E/DX2 ! ! A37 A(17,16,25) 96.2346 estimate D2E/DX2 ! ! A38 A(18,16,19) 122.4685 estimate D2E/DX2 ! ! A39 A(18,16,25) 119.4538 estimate D2E/DX2 ! ! A40 A(19,16,25) 117.7676 estimate D2E/DX2 ! ! A41 A(16,19,20) 108.0791 estimate D2E/DX2 ! ! A42 A(16,19,21) 108.8074 estimate D2E/DX2 ! ! A43 A(16,19,22) 115.672 estimate D2E/DX2 ! ! A44 A(20,19,21) 106.0881 estimate D2E/DX2 ! ! A45 A(20,19,22) 107.6517 estimate D2E/DX2 ! ! A46 A(21,19,22) 110.0961 estimate D2E/DX2 ! ! A47 A(10,22,19) 114.9614 estimate D2E/DX2 ! ! A48 A(10,22,23) 108.7113 estimate D2E/DX2 ! ! A49 A(10,22,24) 108.2583 estimate D2E/DX2 ! ! A50 A(19,22,23) 110.2856 estimate D2E/DX2 ! ! A51 A(19,22,24) 107.9392 estimate D2E/DX2 ! ! A52 A(23,22,24) 106.3173 estimate D2E/DX2 ! ! A53 A(11,25,16) 115.6018 estimate D2E/DX2 ! ! A54 A(11,25,26) 110.1299 estimate D2E/DX2 ! ! A55 A(11,25,27) 107.6252 estimate D2E/DX2 ! ! A56 A(16,25,26) 109.101 estimate D2E/DX2 ! ! A57 A(16,25,27) 108.2934 estimate D2E/DX2 ! ! A58 A(26,25,27) 105.596 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0158 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -132.7864 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 177.4112 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 44.6091 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.2798 estimate D2E/DX2 ! ! D6 D(9,1,5,4) -178.2056 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.2326 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 113.4034 estimate D2E/DX2 ! ! D9 D(1,2,3,13) -128.6417 estimate D2E/DX2 ! ! D10 D(6,2,3,4) 131.5931 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -115.2362 estimate D2E/DX2 ! ! D12 D(6,2,3,13) 2.7187 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4178 estimate D2E/DX2 ! ! D14 D(2,3,4,8) -178.1995 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -153.5227 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 28.6956 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 129.8419 estimate D2E/DX2 ! ! D18 D(13,3,4,8) -47.9398 estimate D2E/DX2 ! ! D19 D(2,3,7,10) 6.0072 estimate D2E/DX2 ! ! D20 D(4,3,7,10) 123.7209 estimate D2E/DX2 ! ! D21 D(13,3,7,10) -120.6406 estimate D2E/DX2 ! ! D22 D(2,3,13,10) -121.9739 estimate D2E/DX2 ! ! D23 D(4,3,13,10) 113.3694 estimate D2E/DX2 ! ! D24 D(7,3,13,10) 31.8006 estimate D2E/DX2 ! ! D25 D(3,4,5,1) 0.429 estimate D2E/DX2 ! ! D26 D(8,4,5,1) 178.6185 estimate D2E/DX2 ! ! D27 D(3,7,10,11) -92.9355 estimate D2E/DX2 ! ! D28 D(3,7,10,12) 176.2959 estimate D2E/DX2 ! ! D29 D(3,7,10,13) 28.4923 estimate D2E/DX2 ! ! D30 D(3,7,10,22) 87.3822 estimate D2E/DX2 ! ! D31 D(7,10,11,14) -100.2879 estimate D2E/DX2 ! ! D32 D(7,10,11,15) 14.5196 estimate D2E/DX2 ! ! D33 D(7,10,11,25) 138.7793 estimate D2E/DX2 ! ! D34 D(12,10,11,14) -18.4867 estimate D2E/DX2 ! ! D35 D(12,10,11,15) 96.3208 estimate D2E/DX2 ! ! D36 D(12,10,11,25) -139.4195 estimate D2E/DX2 ! ! D37 D(13,10,11,14) -178.8829 estimate D2E/DX2 ! ! D38 D(13,10,11,15) -64.0754 estimate D2E/DX2 ! ! D39 D(13,10,11,25) 60.1843 estimate D2E/DX2 ! ! D40 D(22,10,11,14) 79.4154 estimate D2E/DX2 ! ! D41 D(22,10,11,15) -165.7772 estimate D2E/DX2 ! ! D42 D(22,10,11,25) -41.5175 estimate D2E/DX2 ! ! D43 D(7,10,13,3) -111.4443 estimate D2E/DX2 ! ! D44 D(11,10,13,3) -3.3181 estimate D2E/DX2 ! ! D45 D(12,10,13,3) -156.5387 estimate D2E/DX2 ! ! D46 D(22,10,13,3) 114.6886 estimate D2E/DX2 ! ! D47 D(7,10,22,19) -140.1632 estimate D2E/DX2 ! ! D48 D(7,10,22,23) -16.0091 estimate D2E/DX2 ! ! D49 D(7,10,22,24) 99.0847 estimate D2E/DX2 ! ! D50 D(11,10,22,19) 40.146 estimate D2E/DX2 ! ! D51 D(11,10,22,23) 164.3002 estimate D2E/DX2 ! ! D52 D(11,10,22,24) -80.6061 estimate D2E/DX2 ! ! D53 D(12,10,22,19) 138.6541 estimate D2E/DX2 ! ! D54 D(12,10,22,23) -97.1917 estimate D2E/DX2 ! ! D55 D(12,10,22,24) 17.9021 estimate D2E/DX2 ! ! D56 D(13,10,22,19) -89.3644 estimate D2E/DX2 ! ! D57 D(13,10,22,23) 34.7898 estimate D2E/DX2 ! ! D58 D(13,10,22,24) 149.8836 estimate D2E/DX2 ! ! D59 D(10,11,25,16) 3.2005 estimate D2E/DX2 ! ! D60 D(10,11,25,26) -121.0006 estimate D2E/DX2 ! ! D61 D(10,11,25,27) 124.3604 estimate D2E/DX2 ! ! D62 D(14,11,25,16) -117.9699 estimate D2E/DX2 ! ! D63 D(14,11,25,26) 117.829 estimate D2E/DX2 ! ! D64 D(14,11,25,27) 3.19 estimate D2E/DX2 ! ! D65 D(15,11,25,16) 126.7266 estimate D2E/DX2 ! ! D66 D(15,11,25,26) 2.5255 estimate D2E/DX2 ! ! D67 D(15,11,25,27) -112.1135 estimate D2E/DX2 ! ! D68 D(17,16,19,20) -16.6253 estimate D2E/DX2 ! ! D69 D(17,16,19,21) 98.1542 estimate D2E/DX2 ! ! D70 D(17,16,19,22) -137.3441 estimate D2E/DX2 ! ! D71 D(18,16,19,20) -103.1036 estimate D2E/DX2 ! ! D72 D(18,16,19,21) 11.676 estimate D2E/DX2 ! ! D73 D(18,16,19,22) 136.1777 estimate D2E/DX2 ! ! D74 D(25,16,19,20) 83.3327 estimate D2E/DX2 ! ! D75 D(25,16,19,21) -161.8878 estimate D2E/DX2 ! ! D76 D(25,16,19,22) -37.3861 estimate D2E/DX2 ! ! D77 D(17,16,25,11) 135.5914 estimate D2E/DX2 ! ! D78 D(17,16,25,26) -99.6734 estimate D2E/DX2 ! ! D79 D(17,16,25,27) 14.7922 estimate D2E/DX2 ! ! D80 D(18,16,25,11) -137.6268 estimate D2E/DX2 ! ! D81 D(18,16,25,26) -12.8916 estimate D2E/DX2 ! ! D82 D(18,16,25,27) 101.574 estimate D2E/DX2 ! ! D83 D(19,16,25,11) 36.1378 estimate D2E/DX2 ! ! D84 D(19,16,25,26) 160.8731 estimate D2E/DX2 ! ! D85 D(19,16,25,27) -84.6614 estimate D2E/DX2 ! ! D86 D(16,19,22,10) -0.8457 estimate D2E/DX2 ! ! D87 D(16,19,22,23) -124.1651 estimate D2E/DX2 ! ! D88 D(16,19,22,24) 120.081 estimate D2E/DX2 ! ! D89 D(20,19,22,10) -121.7953 estimate D2E/DX2 ! ! D90 D(20,19,22,23) 114.8853 estimate D2E/DX2 ! ! D91 D(20,19,22,24) -0.8686 estimate D2E/DX2 ! ! D92 D(21,19,22,10) 122.9855 estimate D2E/DX2 ! ! D93 D(21,19,22,23) -0.334 estimate D2E/DX2 ! ! D94 D(21,19,22,24) -116.0878 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 162 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439712 -1.144543 0.247634 2 6 0 0.138505 -0.711964 0.854540 3 6 0 0.144261 0.715200 0.853670 4 6 0 1.460814 1.124351 0.234170 5 8 0 2.200989 -0.012900 -0.105278 6 1 0 -0.140104 -1.228965 1.795906 7 1 0 -0.532800 2.338253 0.245512 8 8 0 1.984257 2.206832 0.019950 9 8 0 1.966701 -2.226806 0.044263 10 6 0 -1.114156 1.409895 -0.119870 11 6 0 -0.751464 0.767112 -1.465131 12 1 0 -1.797379 2.276116 -0.586622 13 1 0 -0.088275 1.219944 1.818805 14 1 0 -1.496185 1.112341 -2.233934 15 1 0 0.245259 1.164449 -1.798368 16 6 0 -1.164761 -1.415327 -0.168587 17 1 0 -1.867014 -2.234249 -0.668266 18 1 0 -0.578891 -2.320154 0.213413 19 6 0 -2.281931 -0.748431 0.652129 20 1 0 -3.270277 -1.073413 0.225028 21 1 0 -2.249259 -1.148727 1.699965 22 6 0 -2.266273 0.760184 0.672757 23 1 0 -2.231746 1.134397 1.729862 24 1 0 -3.238902 1.122462 0.241095 25 6 0 -0.739791 -0.740215 -1.476436 26 1 0 0.276920 -1.116826 -1.771141 27 1 0 -1.436419 -1.080201 -2.291983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499534 0.000000 3 C 2.346086 1.427175 0.000000 4 C 2.269032 2.346361 1.511455 0.000000 5 O 1.408795 2.379870 2.383242 1.398722 0.000000 6 H 2.213615 1.109542 2.179094 3.246544 3.251773 7 H 4.002585 3.182042 1.860799 2.334135 3.622786 8 O 3.402953 3.552845 2.511104 1.221331 2.233801 9 O 1.220806 2.508704 3.554127 3.394442 2.231284 10 C 3.630765 2.649701 1.736086 2.614833 3.607595 11 C 3.374795 2.891467 2.486333 2.812369 3.342843 12 H 4.782850 3.840991 2.877649 3.551913 4.632303 13 H 3.223992 2.171060 1.113699 2.218081 3.234615 14 H 4.457712 3.941950 3.518818 3.851691 4.412078 15 H 3.308215 3.251191 2.691715 2.368627 2.842109 16 C 2.651385 1.800003 2.701424 3.675027 3.646791 17 H 3.600107 2.942515 3.880820 4.813421 4.669046 18 H 2.336235 1.874027 3.185318 4.003179 3.626668 19 C 3.764459 2.429158 2.840641 4.205965 4.605566 20 H 4.710580 3.485215 3.905559 5.216653 5.582879 21 H 3.964567 2.570393 3.149504 4.591304 4.934947 22 C 4.188442 2.825459 2.417732 3.770432 4.599938 23 H 4.568389 3.129429 2.566876 3.983993 4.932867 24 H 5.198921 3.892082 3.462210 4.699721 5.567893 25 C 2.808226 2.491114 2.886031 3.353422 3.325244 26 H 2.329872 2.660315 3.203678 3.231989 2.774129 27 H 3.837437 3.537879 3.951853 4.431192 4.376248 6 7 8 9 10 6 H 0.000000 7 H 3.909345 0.000000 8 O 4.412667 2.530558 0.000000 9 O 2.915915 5.208433 4.433739 0.000000 10 C 3.403316 1.154698 3.202315 4.769089 0.000000 11 C 3.872008 2.332938 3.429639 4.316275 1.534419 12 H 4.550670 1.515080 3.830600 5.902763 1.197911 13 H 2.449564 1.980775 2.916371 4.387711 2.201584 14 H 4.853893 2.928929 4.288517 5.322749 2.168813 15 H 4.335406 2.482063 2.723408 4.226022 2.173846 16 C 2.223485 3.828866 4.803321 3.241891 2.826095 17 H 3.172532 4.850041 5.918541 3.899374 3.761292 18 H 1.971677 4.658746 5.205839 2.552913 3.782969 19 C 2.475190 3.571053 5.228154 4.539379 2.572558 20 H 3.505687 4.374204 6.197757 5.365531 3.306755 21 H 2.112860 4.149782 5.657285 4.655955 3.338682 22 C 3.120701 2.382807 4.537174 5.218733 1.541997 23 H 3.156709 2.557144 4.674249 5.636123 2.178628 24 H 4.189176 2.966674 5.339115 6.193111 2.174272 25 C 3.362548 3.533400 4.283070 3.442031 2.569707 26 H 3.593092 4.081680 4.143635 2.717187 3.323569 27 H 4.291083 4.352153 5.277370 4.284154 3.320016 11 12 13 14 15 11 C 0.000000 12 H 2.035389 0.000000 13 H 3.380697 3.134105 0.000000 14 H 1.124656 2.039295 4.291676 0.000000 15 H 1.123558 2.622308 3.632942 1.795845 0.000000 16 C 2.571941 3.768515 3.471772 3.280946 3.361486 17 H 3.299638 4.511641 4.613121 3.713286 4.158122 18 H 3.518309 4.821874 3.917943 4.314274 4.107183 19 C 3.020263 3.304115 3.169820 3.522673 4.006337 20 H 3.548039 3.748005 4.233762 3.737836 4.632618 21 H 3.991448 4.142731 3.208515 4.599468 4.879727 22 C 2.620164 2.025820 2.503693 3.027524 3.546503 23 H 3.540355 2.618835 2.147021 4.031528 4.311017 24 H 3.037240 2.023368 3.524928 3.027034 4.037394 25 C 1.507414 3.317908 3.889127 2.139602 2.168342 26 H 2.168050 4.149441 4.299021 2.885700 2.281658 27 H 2.136682 3.781984 4.899667 2.194124 2.847833 16 17 18 19 20 16 C 0.000000 17 H 1.188895 0.000000 18 H 1.143626 1.563329 0.000000 19 C 1.538308 2.030579 2.358628 0.000000 20 H 2.169109 2.028463 2.966151 1.124658 0.000000 21 H 2.176854 2.633057 2.524323 1.122169 1.795436 22 C 2.579541 3.305205 3.542137 1.508837 2.137887 23 H 3.353156 4.151124 4.118916 2.170039 2.866618 24 H 3.303069 3.738518 4.350635 2.141257 2.196158 25 C 1.531942 2.038605 2.318985 2.628508 3.067468 26 H 2.176173 2.657333 2.473635 3.543398 4.070526 27 H 2.166776 2.038061 2.924012 3.081031 3.114229 21 22 23 24 25 21 H 0.000000 22 C 2.167807 0.000000 23 H 2.283387 1.121918 0.000000 24 H 2.875064 1.124092 1.797480 0.000000 25 C 3.540466 3.033212 4.002556 3.558797 0.000000 26 H 4.293154 3.995452 4.859881 4.628662 1.123561 27 H 4.074438 3.586830 4.659638 3.810137 1.125166 26 27 26 H 0.000000 27 H 1.791131 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439712 1.144543 -0.247634 2 6 0 0.138505 0.711964 -0.854540 3 6 0 0.144261 -0.715200 -0.853670 4 6 0 1.460814 -1.124351 -0.234170 5 8 0 2.200989 0.012900 0.105278 6 1 0 -0.140104 1.228965 -1.795906 7 1 0 -0.532800 -2.338253 -0.245512 8 8 0 1.984257 -2.206832 -0.019950 9 8 0 1.966701 2.226806 -0.044263 10 6 0 -1.114156 -1.409895 0.119870 11 6 0 -0.751464 -0.767112 1.465131 12 1 0 -1.797379 -2.276116 0.586622 13 1 0 -0.088275 -1.219944 -1.818805 14 1 0 -1.496185 -1.112341 2.233934 15 1 0 0.245259 -1.164449 1.798368 16 6 0 -1.164761 1.415327 0.168587 17 1 0 -1.867014 2.234249 0.668266 18 1 0 -0.578891 2.320154 -0.213413 19 6 0 -2.281931 0.748431 -0.652129 20 1 0 -3.270277 1.073413 -0.225028 21 1 0 -2.249259 1.148727 -1.699965 22 6 0 -2.266273 -0.760184 -0.672757 23 1 0 -2.231746 -1.134397 -1.729862 24 1 0 -3.238902 -1.122462 -0.241095 25 6 0 -0.739791 0.740215 1.476436 26 1 0 0.276920 1.116826 1.771141 27 1 0 -1.436419 1.080201 2.291983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1971373 0.8776860 0.6535388 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 521.0350441563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = 0.991617413706E-01 A.U. after 18 cycles Convg = 0.3285D-08 -V/T = 1.0020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58112 -1.45878 -1.44585 -1.36691 -1.22945 Alpha occ. eigenvalues -- -1.21139 -1.19881 -0.96251 -0.90686 -0.89287 Alpha occ. eigenvalues -- -0.84059 -0.81043 -0.68596 -0.68098 -0.67548 Alpha occ. eigenvalues -- -0.64583 -0.63259 -0.59882 -0.59048 -0.56018 Alpha occ. eigenvalues -- -0.55847 -0.55105 -0.52991 -0.52269 -0.50974 Alpha occ. eigenvalues -- -0.50388 -0.48998 -0.48117 -0.45497 -0.45250 Alpha occ. eigenvalues -- -0.43814 -0.42944 -0.42546 -0.41876 -0.39911 Alpha occ. eigenvalues -- -0.27320 Alpha virt. eigenvalues -- -0.05028 0.02601 0.04759 0.06759 0.09344 Alpha virt. eigenvalues -- 0.09627 0.10603 0.11418 0.11831 0.11915 Alpha virt. eigenvalues -- 0.12210 0.12772 0.13436 0.13828 0.14044 Alpha virt. eigenvalues -- 0.14399 0.14587 0.14892 0.14993 0.15662 Alpha virt. eigenvalues -- 0.15941 0.16062 0.16561 0.16840 0.17123 Alpha virt. eigenvalues -- 0.17314 0.17660 0.19719 0.22717 0.23267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.683193 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.220111 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152826 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.692392 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.254745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852431 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847164 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.272554 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.269589 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142418 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149516 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921870 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.918219 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.903680 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.112372 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.954205 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868393 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.138461 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.920871 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.917424 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.136089 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.917216 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.920639 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 C 4.150704 0.000000 0.000000 26 H 0.000000 0.904754 0.000000 27 H 0.000000 0.000000 0.918167 Mulliken atomic charges: 1 1 C 0.316807 2 C -0.220111 3 C -0.152826 4 C 0.307608 5 O -0.254745 6 H 0.147569 7 H 0.152836 8 O -0.272554 9 O -0.269589 10 C -0.142418 11 C -0.149516 12 H 0.078130 13 H 0.140001 14 H 0.081781 15 H 0.096320 16 C -0.112372 17 H 0.045795 18 H 0.131607 19 C -0.138461 20 H 0.079129 21 H 0.082576 22 C -0.136089 23 H 0.082784 24 H 0.079361 25 C -0.150704 26 H 0.095246 27 H 0.081833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316807 2 C -0.072542 3 C -0.012826 4 C 0.307608 5 O -0.254745 8 O -0.272554 9 O -0.269589 10 C 0.088548 11 C 0.028585 16 C 0.065031 19 C 0.023244 22 C 0.026056 25 C 0.026376 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7997 Y= -0.6973 Z= -1.2927 Tot= 5.9828 N-N= 5.210350441563D+02 E-N=-9.385546044695D+02 KE=-5.048849529787D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005550 -0.000000159 -0.000000771 2 6 0.062527504 0.033737834 0.049071096 3 6 0.054426105 -0.030046553 0.042119410 4 6 -0.000002382 -0.000002171 0.000007063 5 8 0.000003267 0.000001057 -0.000003063 6 1 -0.000003795 0.000001323 -0.000001711 7 1 0.000000868 0.000018075 -0.000006419 8 8 0.000001966 0.000000891 -0.000001990 9 8 0.000000909 0.000000276 0.000001345 10 6 -0.054435438 0.030045947 -0.042103819 11 6 -0.000006270 -0.000008282 -0.000004041 12 1 0.000006778 0.000000872 0.000000917 13 1 -0.000002133 -0.000009954 -0.000001644 14 1 -0.000003530 -0.000000695 0.000000742 15 1 -0.000000475 0.000001130 -0.000000357 16 6 -0.062518500 -0.033753125 -0.049074582 17 1 0.000002369 0.000004740 -0.000000675 18 1 -0.000003570 0.000006350 0.000004154 19 6 0.000005397 0.000007063 -0.000012027 20 1 0.000000236 0.000001043 0.000004210 21 1 -0.000001247 0.000001377 0.000000041 22 6 0.000000915 -0.000004302 0.000000989 23 1 -0.000000903 -0.000001613 -0.000000485 24 1 0.000002002 -0.000001800 0.000003087 25 6 0.000006152 0.000003354 -0.000002272 26 1 -0.000000695 -0.000001129 0.000000586 27 1 0.000000021 -0.000001550 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.062527504 RMS 0.017981404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085235032 RMS 0.007644351 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00068059 RMS(Int)= 0.00012249 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440908 -1.144164 0.248476 2 6 0 0.139594 -0.711814 0.855306 3 6 0 0.144753 0.715254 0.853923 4 6 0 1.461174 1.124679 0.234293 5 8 0 2.201756 -0.012387 -0.104854 6 1 0 -0.138777 -1.228586 1.796869 7 1 0 -0.532543 2.338061 0.245606 8 8 0 1.984251 2.207283 0.019800 9 8 0 1.968264 -2.226313 0.045455 10 6 0 -1.113992 1.409817 -0.119813 11 6 0 -0.751696 0.766929 -1.465197 12 1 0 -1.797141 2.276168 -0.586432 13 1 0 -0.087916 1.220037 1.818858 14 1 0 -1.496472 1.112350 -2.233860 15 1 0 0.245061 1.164110 -1.798520 16 6 0 -1.165579 -1.415760 -0.169134 17 1 0 -1.868167 -2.234324 -0.668931 18 1 0 -0.580010 -2.320887 0.212617 19 6 0 -2.282416 -0.748568 0.651799 20 1 0 -3.270888 -1.073109 0.224656 21 1 0 -2.249864 -1.149063 1.699562 22 6 0 -2.266263 0.760101 0.672689 23 1 0 -2.231640 1.134220 1.729825 24 1 0 -3.238837 1.122565 0.241060 25 6 0 -0.740487 -0.740451 -1.476835 26 1 0 0.276061 -1.117325 -1.771770 27 1 0 -1.437342 -1.080008 -2.292366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499530 0.000000 3 C 2.346065 1.427078 0.000000 4 C 2.268978 2.346261 1.511468 0.000000 5 O 1.408776 2.379836 2.383270 1.398714 0.000000 6 H 2.213606 1.109542 2.179002 3.246436 3.251736 7 H 4.002550 3.182019 1.860721 2.333952 3.622681 8 O 3.402898 3.552740 2.511109 1.221331 2.233782 9 O 1.220806 2.508705 3.554100 3.394399 2.231273 10 C 3.631250 2.650218 1.736381 2.614991 3.607918 11 C 3.375865 2.892372 2.486887 2.813013 3.343762 12 H 4.783378 3.841561 2.877851 3.551920 4.632557 13 H 3.223794 2.170770 1.113571 2.218022 3.234522 14 H 4.458929 3.942998 3.519333 3.852220 4.413003 15 H 3.308832 3.251616 2.692023 2.369137 2.842763 16 C 2.653665 1.802358 2.702746 3.676468 3.648635 17 H 3.602785 2.944900 3.882130 4.814896 4.671131 18 H 2.338819 1.876165 3.186645 4.004851 3.628799 19 C 3.765941 2.430822 2.841615 4.206879 4.606765 20 H 4.712393 3.487068 3.906510 5.217545 5.584223 21 H 3.965789 2.571665 3.150392 4.592246 4.936079 22 C 4.189189 2.826310 2.418233 3.770795 4.600490 23 H 4.568703 3.129757 2.567096 3.984167 4.933129 24 H 5.199820 3.893076 3.462684 4.700016 5.568467 25 C 2.810368 2.492839 2.887068 3.354695 3.327041 26 H 2.332163 2.661690 3.204661 3.233475 2.776293 27 H 3.839834 3.539793 3.952863 4.432386 4.378135 6 7 8 9 10 6 H 0.000000 7 H 3.909277 0.000000 8 O 4.412530 2.530285 0.000000 9 O 2.915910 5.208417 4.433699 0.000000 10 C 3.403805 1.154666 3.202274 4.769597 0.000000 11 C 3.872831 2.333095 3.430050 4.317377 1.534478 12 H 4.551219 1.515034 3.830299 5.903380 1.197911 13 H 2.449250 1.980604 2.916358 4.387500 2.201657 14 H 4.854904 2.929040 4.288740 5.324129 2.168864 15 H 4.335798 2.482192 2.723835 4.226658 2.173811 16 C 2.225876 3.829350 4.804536 3.244074 2.826478 17 H 3.175290 4.850461 5.919742 3.902386 3.761658 18 H 1.974250 4.659307 5.207393 2.555502 3.783358 19 C 2.477255 3.571321 5.228855 4.540888 2.572785 20 H 3.508012 4.374364 6.198340 5.367561 3.306929 21 H 2.114825 4.150087 5.658126 4.657161 3.338892 22 C 3.121675 2.382886 4.537342 5.219512 1.542050 23 H 3.157124 2.557161 4.674333 5.636442 2.178589 24 H 4.190325 2.966729 5.339121 6.194122 2.174329 25 C 3.364145 3.533735 4.284070 3.444196 2.569955 26 H 3.594392 4.082075 4.144956 2.719506 3.323801 27 H 4.293040 4.352375 5.278229 4.286908 3.320207 11 12 13 14 15 11 C 0.000000 12 H 2.035433 0.000000 13 H 3.380965 3.134052 0.000000 14 H 1.124656 2.039336 4.291870 0.000000 15 H 1.123558 2.622293 3.633101 1.795867 0.000000 16 C 2.572005 3.768732 3.472880 3.280842 3.361627 17 H 3.299706 4.511805 4.614216 3.713137 4.158252 18 H 3.518401 4.822116 3.919223 4.314194 4.107386 19 C 3.020183 3.304200 3.170688 3.522464 4.006313 20 H 3.547911 3.747992 4.234537 3.737523 4.632525 21 H 3.991395 4.142817 3.209499 4.599282 4.879754 22 C 2.620022 2.025813 2.504085 3.027322 3.546385 23 H 3.540240 2.618755 2.147288 4.031345 4.310935 24 H 3.037048 2.023371 3.525230 3.026742 4.037222 25 C 1.507467 3.318031 3.889853 2.139503 2.168442 26 H 2.168106 4.149577 4.299808 2.885628 2.281803 27 H 2.136703 3.782009 4.900339 2.193936 2.847882 16 17 18 19 20 16 C 0.000000 17 H 1.188895 0.000000 18 H 1.143626 1.563320 0.000000 19 C 1.538311 2.030615 2.358655 0.000000 20 H 2.169057 2.028434 2.966129 1.124658 0.000000 21 H 2.176885 2.633105 2.524399 1.122169 1.795441 22 C 2.579640 3.305299 3.542260 1.508900 2.137911 23 H 3.353346 4.151292 4.119171 2.170164 2.866683 24 H 3.302991 3.738385 4.350579 2.141165 2.195969 25 C 1.531936 2.038633 2.319004 2.628440 3.067355 26 H 2.176196 2.657377 2.473703 3.543370 4.070444 27 H 2.166725 2.038037 2.923994 3.080927 3.114055 21 22 23 24 25 21 H 0.000000 22 C 2.167867 0.000000 23 H 2.283557 1.121918 0.000000 24 H 2.874994 1.124092 1.797498 0.000000 25 C 3.540436 3.033167 4.002574 3.558616 0.000000 26 H 4.293186 3.995437 4.859957 4.628509 1.123561 27 H 4.074366 3.586734 4.659586 3.809851 1.125166 26 27 26 H 0.000000 27 H 1.791134 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440468 1.144686 -0.247628 2 6 0 0.139513 0.712051 -0.855026 3 6 0 0.145067 -0.715016 -0.853818 4 6 0 1.461357 -1.124153 -0.233719 5 8 0 2.201490 0.013076 0.105861 6 1 0 -0.138629 1.228863 -1.796634 7 1 0 -0.532018 -2.338087 -0.245969 8 8 0 1.984649 -2.206639 -0.019153 9 8 0 1.967444 2.226956 -0.044265 10 6 0 -1.113870 -1.410049 0.119335 11 6 0 -0.752283 -0.767227 1.464942 12 1 0 -1.796962 -2.276647 0.585577 13 1 0 -0.087081 -1.219743 -1.818907 14 1 0 -1.497266 -1.112951 2.233268 15 1 0 0.244453 -1.164174 1.798609 16 6 0 -1.166259 1.415508 0.168987 17 1 0 -1.869272 2.233814 0.668607 18 1 0 -0.580791 2.320845 -0.212421 19 6 0 -2.282587 0.748108 -0.652470 20 1 0 -3.271318 1.072321 -0.225677 21 1 0 -2.249733 1.148742 -1.700171 22 6 0 -2.266008 -0.760554 -0.673541 23 1 0 -2.230864 -1.134532 -1.730709 24 1 0 -3.238651 -1.123341 -0.242341 25 6 0 -0.741496 0.740155 1.476772 26 1 0 0.274830 1.117273 1.772154 27 1 0 -1.438767 1.079417 2.292070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969857 0.8771967 0.6532964 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 520.9793802409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = 0.987366946707E-01 A.U. after 12 cycles Convg = 0.3327D-08 -V/T = 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280298 -0.000107972 -0.000035780 2 6 0.062599233 0.033832677 0.049076845 3 6 0.054410411 -0.030174603 0.042076155 4 6 0.000042029 -0.000007149 -0.000054456 5 8 0.000001686 0.000066920 -0.000004172 6 1 -0.000142788 -0.000064261 -0.000204430 7 1 0.000009925 0.000004156 -0.000007914 8 8 -0.000006147 0.000013567 -0.000000407 9 8 -0.000002738 0.000015636 -0.000001753 10 6 -0.054547486 0.029947991 -0.042174968 11 6 0.000024231 -0.000008181 0.000063059 12 1 0.000032970 -0.000000034 0.000012187 13 1 -0.000048003 0.000047645 0.000058916 14 1 -0.000003474 0.000014748 0.000005837 15 1 0.000002164 -0.000011748 0.000002253 16 6 -0.062725776 -0.033953233 -0.049188291 17 1 0.000013194 0.000034782 0.000005448 18 1 0.000116812 0.000311114 0.000103210 19 6 0.000294491 0.000016255 -0.000005692 20 1 0.000001590 0.000003230 0.000006205 21 1 0.000020439 0.000010764 -0.000008098 22 6 0.000081643 -0.000017080 0.000001623 23 1 -0.000003427 -0.000016116 0.000000967 24 1 0.000006360 0.000013283 0.000002082 25 6 0.000092211 0.000019305 0.000225322 26 1 0.000009449 0.000007794 0.000044165 27 1 0.000001299 0.000000511 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.062725776 RMS 0.018009458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084782551 RMS 0.007609870 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00046777 RMS(Int)= 0.00027085 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440504 -1.144914 0.248182 2 6 0 0.139095 -0.712490 0.854758 3 6 0 0.144707 0.714788 0.853903 4 6 0 1.461339 1.124007 0.234610 5 8 0 2.201726 -0.013188 -0.104578 6 1 0 -0.139651 -1.229520 1.796067 7 1 0 -0.533176 2.338080 0.245157 8 8 0 1.984673 2.206529 0.020327 9 8 0 1.967675 -2.227116 0.044963 10 6 0 -1.114665 1.409932 -0.120266 11 6 0 -0.752011 0.767319 -1.465555 12 1 0 -1.797959 2.276163 -0.586894 13 1 0 -0.088190 1.219698 1.818647 14 1 0 -1.496796 1.112557 -2.234292 15 1 0 0.244669 1.164683 -1.798891 16 6 0 -1.164817 -1.414940 -0.168693 17 1 0 -1.866985 -2.234039 -0.668200 18 1 0 -0.578730 -2.319615 0.213334 19 6 0 -2.282033 -0.748222 0.652098 20 1 0 -3.270395 -1.073422 0.225199 21 1 0 -2.249105 -1.148433 1.699958 22 6 0 -2.266593 0.760336 0.672630 23 1 0 -2.231885 1.134508 1.729744 24 1 0 -3.239295 1.122658 0.241169 25 6 0 -0.740136 -0.739951 -1.476702 26 1 0 0.276608 -1.116439 -1.771452 27 1 0 -1.436782 -1.080156 -2.292142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499530 0.000000 3 C 2.346163 1.427289 0.000000 4 C 2.269058 2.346408 1.511458 0.000000 5 O 1.408795 2.379873 2.383267 1.398725 0.000000 6 H 2.213594 1.109542 2.179189 3.246599 3.251763 7 H 4.003333 3.182694 1.861498 2.334990 3.623599 8 O 3.402970 3.552900 2.511098 1.221331 2.233798 9 O 1.220806 2.508698 3.554208 3.394461 2.231282 10 C 3.632063 2.650897 1.737311 2.616006 3.608873 11 C 3.376485 2.892707 2.487318 2.813664 3.344550 12 H 4.784221 3.842211 2.878844 3.553218 4.633707 13 H 3.224076 2.171196 1.113511 2.217966 3.234582 14 H 4.459437 3.943243 3.519901 3.853073 4.413847 15 H 3.309799 3.252195 2.692530 2.370036 2.843967 16 C 2.652243 1.800298 2.701166 3.674996 3.647277 17 H 3.600755 2.942596 3.880630 4.813448 4.669504 18 H 2.336331 1.873379 3.184540 4.002608 3.626515 19 C 3.765341 2.429858 2.840808 4.206230 4.606184 20 H 4.711497 3.485862 3.905878 5.217095 5.583633 21 H 3.964957 2.570586 3.149244 4.591146 4.935082 22 C 4.189595 2.826609 2.418533 3.771153 4.600898 23 H 4.569161 3.130263 2.567382 3.984399 4.933442 24 H 5.200235 3.893298 3.463130 4.700639 5.569057 25 C 2.809699 2.491888 2.886335 3.354015 3.326479 26 H 2.331177 2.660651 3.203636 3.232255 2.775196 27 H 3.838777 3.538579 3.952282 4.431920 4.377510 6 7 8 9 10 6 H 0.000000 7 H 3.909982 0.000000 8 O 4.412758 2.531288 0.000000 9 O 2.915885 5.209160 4.433746 0.000000 10 C 3.404363 1.154609 3.203159 4.770350 0.000000 11 C 3.873052 2.332748 3.430541 4.317985 1.534363 12 H 4.551736 1.515196 3.831693 5.904131 1.197911 13 H 2.449863 1.981077 2.916256 4.387832 2.202096 14 H 4.854994 2.928845 4.289604 5.324564 2.168769 15 H 4.336316 2.481942 2.724447 4.227629 2.173872 16 C 2.223877 3.828237 4.803129 3.243113 2.825732 17 H 3.172595 4.849489 5.918444 3.900419 3.760949 18 H 1.971331 4.658027 5.205215 2.553641 3.782597 19 C 2.475907 3.570625 5.228237 4.540458 2.572338 20 H 3.506216 4.373912 6.198046 5.366644 3.306594 21 H 2.113199 4.149294 5.657014 4.656587 3.338473 22 C 3.121782 2.382592 4.537646 5.219948 1.541946 23 H 3.157605 2.556990 4.674472 5.636959 2.178664 24 H 4.190255 2.966538 5.339792 6.194515 2.174216 25 C 3.363224 3.532974 4.283389 3.443743 2.569471 26 H 3.593501 4.081196 4.143679 2.718947 3.323342 27 H 4.291656 4.351864 5.277893 4.285779 3.319840 11 12 13 14 15 11 C 0.000000 12 H 2.035353 0.000000 13 H 3.381019 3.134654 0.000000 14 H 1.124656 2.039264 4.292082 0.000000 15 H 1.123558 2.622338 3.633237 1.795826 0.000000 16 C 2.571870 3.768289 3.471306 3.281029 3.361346 17 H 3.299559 4.511463 4.612681 3.713407 4.157987 18 H 3.518218 4.821625 3.917193 4.314340 4.106990 19 C 3.020312 3.303987 3.169621 3.522832 4.006342 20 H 3.548131 3.747970 4.233663 3.738082 4.632680 21 H 3.991474 4.142594 3.208066 4.599605 4.879689 22 C 2.620275 2.025771 2.503959 3.027679 3.546597 23 H 3.540451 2.618870 2.147228 4.031677 4.311090 24 H 3.037393 2.023292 3.525239 3.027262 4.037526 25 C 1.507358 3.317784 3.889034 2.139687 2.168242 26 H 2.167988 4.149308 4.298771 2.885759 2.281510 27 H 2.136661 3.781957 4.899655 2.194297 2.847784 16 17 18 19 20 16 C 0.000000 17 H 1.188895 0.000000 18 H 1.143626 1.563339 0.000000 19 C 1.538305 2.030543 2.358609 0.000000 20 H 2.169158 2.028486 2.966176 1.124658 0.000000 21 H 2.176824 2.633007 2.524257 1.122169 1.795430 22 C 2.579449 3.305116 3.542024 1.508776 2.137868 23 H 3.352966 4.150951 4.118664 2.169910 2.866550 24 H 3.303157 3.738663 4.350704 2.141355 2.196358 25 C 1.531944 2.038569 2.318968 2.628555 3.067553 26 H 2.176153 2.657289 2.473583 3.543419 4.070589 27 H 2.166814 2.038065 2.924025 3.081100 3.114352 21 22 23 24 25 21 H 0.000000 22 C 2.167743 0.000000 23 H 2.283200 1.121918 0.000000 24 H 2.875133 1.124092 1.797462 0.000000 25 C 3.540482 3.033242 4.002525 3.558959 0.000000 26 H 4.293127 3.995458 4.859801 4.628798 1.123561 27 H 4.074480 3.586902 4.659666 3.810394 1.125166 26 27 26 H 0.000000 27 H 1.791127 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441208 1.143894 -0.247255 2 6 0 0.139720 0.712514 -0.854405 3 6 0 0.144345 -0.714768 -0.853891 4 6 0 1.460470 -1.125045 -0.234221 5 8 0 2.201521 0.011556 0.105508 6 1 0 -0.138328 1.229962 -1.795691 7 1 0 -0.534879 -2.337737 -0.245778 8 8 0 1.982978 -2.207979 -0.020008 9 8 0 1.969053 2.225682 -0.043587 10 6 0 -1.115858 -1.409274 0.119657 11 6 0 -0.753247 -0.767235 1.465231 12 1 0 -1.799920 -2.275145 0.585830 13 1 0 -0.088552 -1.219286 -1.818840 14 1 0 -1.498548 -1.112142 2.233616 15 1 0 0.243038 -1.165367 1.798832 16 6 0 -1.164076 1.415620 0.168743 17 1 0 -1.865859 2.235084 0.668193 18 1 0 -0.577226 2.319981 -0.212855 19 6 0 -2.281456 0.749871 -0.652611 20 1 0 -3.269747 1.075651 -0.225992 21 1 0 -2.247873 1.150310 -1.700363 22 6 0 -2.267051 -0.758693 -0.673499 23 1 0 -2.232219 -1.132635 -1.730691 24 1 0 -3.240159 -1.120445 -0.242477 25 6 0 -0.740334 0.740024 1.476743 26 1 0 0.276563 1.115739 1.771951 27 1 0 -1.437039 1.080515 2.292013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1970601 0.8772513 0.6533433 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 520.9942333209 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = 0.989401972494E-01 A.U. after 12 cycles Convg = 0.4884D-08 -V/T = 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024720 0.000018414 -0.000071110 2 6 0.062450111 0.034026874 0.049070151 3 6 0.054535063 -0.030320488 0.042044405 4 6 -0.000155616 0.000033601 -0.000015324 5 8 -0.000006989 -0.000040992 -0.000000596 6 1 -0.000030122 -0.000004864 -0.000022433 7 1 0.000056845 -0.000078657 0.000026071 8 8 0.000005088 -0.000011980 -0.000000359 9 8 -0.000013307 0.000005059 0.000003999 10 6 -0.054531067 0.030227316 -0.042168688 11 6 0.000047338 -0.000000961 0.000119182 12 1 0.000012717 -0.000013759 0.000000439 13 1 -0.000059740 0.000028824 0.000036219 14 1 -0.000004818 -0.000012355 0.000001321 15 1 0.000005935 0.000009399 0.000023513 16 6 -0.062567634 -0.033789163 -0.049116282 17 1 0.000019665 0.000000238 0.000010845 18 1 -0.000013004 -0.000003065 -0.000014198 19 6 0.000077495 -0.000030540 -0.000009524 20 1 0.000004969 -0.000003638 -0.000000109 21 1 -0.000000713 -0.000002383 0.000003007 22 6 0.000142609 0.000011295 -0.000000653 23 1 0.000004770 0.000010473 -0.000002307 24 1 0.000000624 -0.000016029 0.000002749 25 6 0.000038136 -0.000033115 0.000053956 26 1 0.000008600 -0.000003547 0.000020609 27 1 -0.000002234 -0.000005957 0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.062567634 RMS 0.018005937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085115852 RMS 0.007627348 Search for a local minimum. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.07815 -0.03323 0.00459 0.00516 0.00791 Eigenvalues --- 0.00942 0.01011 0.01117 0.01234 0.01458 Eigenvalues --- 0.01735 0.02344 0.02458 0.02606 0.02829 Eigenvalues --- 0.03155 0.03578 0.04350 0.04434 0.04509 Eigenvalues --- 0.04963 0.05083 0.05147 0.05199 0.05859 Eigenvalues --- 0.06154 0.06743 0.07426 0.07758 0.08298 Eigenvalues --- 0.08386 0.08836 0.08903 0.09007 0.09706 Eigenvalues --- 0.10322 0.11350 0.11651 0.12578 0.13910 Eigenvalues --- 0.15868 0.16945 0.18960 0.20601 0.21320 Eigenvalues --- 0.22911 0.24789 0.24855 0.24987 0.25002 Eigenvalues --- 0.25512 0.26092 0.27022 0.27684 0.27989 Eigenvalues --- 0.29158 0.30009 0.30205 0.30651 0.31046 Eigenvalues --- 0.31096 0.31097 0.31153 0.31206 0.31207 Eigenvalues --- 0.31347 0.31370 0.32004 0.32581 0.33607 Eigenvalues --- 0.41431 0.44173 0.45307 0.94797 0.95029 RFO step: Lambda=-1.20141166D-01 EMin=-7.81498958D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.01890313 RMS(Int)= 0.00424056 Iteration 2 RMS(Cart)= 0.00832466 RMS(Int)= 0.00022704 Iteration 3 RMS(Cart)= 0.00001552 RMS(Int)= 0.00022681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83371 -0.00023 0.00000 -0.02666 -0.02650 2.80721 R2 2.66224 -0.00062 0.00000 0.00359 0.00346 2.66570 R3 2.30699 0.00000 0.00000 -0.00107 -0.00107 2.30592 R4 2.69697 0.00006 0.00000 -0.04575 -0.04554 2.65143 R5 2.09673 0.00000 0.00000 -0.01368 -0.01368 2.08305 R6 3.40151 0.08524 0.00000 0.25991 0.25983 3.66134 R7 2.85624 0.00050 0.00000 -0.00110 -0.00113 2.85511 R8 3.51640 0.01733 0.00000 0.01602 0.01597 3.53237 R9 3.28073 0.04440 0.00000 0.08208 0.08208 3.36281 R10 2.10459 -0.00956 0.00000 -0.01473 -0.01482 2.08976 R11 2.64320 -0.00018 0.00000 -0.00026 -0.00051 2.64269 R12 2.30798 0.00000 0.00000 0.00007 0.00007 2.30805 R13 2.18206 -0.00357 0.00000 -0.00019 -0.00010 2.18196 R14 2.89963 0.00033 0.00000 -0.01042 -0.01046 2.88917 R15 2.26372 0.00000 0.00000 -0.00395 -0.00395 2.25977 R16 4.16039 0.01687 0.00000 0.04386 0.04396 4.20435 R17 2.91395 0.00024 0.00000 -0.01115 -0.01122 2.90273 R18 2.12529 0.00000 0.00000 -0.00003 -0.00003 2.12526 R19 2.12322 0.00000 0.00000 -0.00029 -0.00029 2.12293 R20 2.84860 0.00013 0.00000 0.00965 0.00967 2.85827 R21 2.24669 0.00000 0.00000 -0.00520 -0.00520 2.24148 R22 2.16114 -0.00001 0.00000 -0.01989 -0.01989 2.14125 R23 2.90698 0.00001 0.00000 -0.02688 -0.02679 2.88019 R24 2.89495 -0.00017 0.00000 -0.02701 -0.02694 2.86801 R25 2.12530 0.00000 0.00000 -0.00040 -0.00040 2.12489 R26 2.12059 0.00000 0.00000 -0.00106 -0.00106 2.11953 R27 2.85129 0.00030 0.00000 0.01297 0.01299 2.86428 R28 2.12012 0.00000 0.00000 -0.00030 -0.00030 2.11982 R29 2.12423 0.00000 0.00000 -0.00001 -0.00001 2.12421 R30 2.12322 0.00000 0.00000 -0.00043 -0.00043 2.12279 R31 2.12625 0.00000 0.00000 -0.00037 -0.00037 2.12589 A1 1.91619 -0.00020 0.00000 -0.00974 -0.00950 1.90669 A2 2.34304 0.00010 0.00000 0.00488 0.00476 2.34780 A3 2.02318 0.00010 0.00000 0.00499 0.00486 2.02805 A4 1.85952 0.00101 0.00000 0.02149 0.02114 1.88066 A5 2.01181 -0.00054 0.00000 0.01309 0.01133 2.02314 A6 2.05724 -0.00028 0.00000 0.03005 0.02893 2.08617 A7 1.84883 -0.00143 0.00000 -0.00307 -0.00297 1.84585 A8 2.62795 0.00102 0.00000 -0.01561 -0.01565 2.61230 A9 2.03962 0.00166 0.00000 0.00518 0.00498 2.04460 A10 1.51764 0.00208 0.00000 0.00518 0.00499 1.52262 A11 1.99806 0.00140 0.00000 0.01821 0.01814 2.01620 A12 1.38162 -0.00402 0.00000 -0.00127 -0.00124 1.38038 A13 1.91805 0.00089 0.00000 -0.00472 -0.00478 1.91326 A14 2.32558 -0.00044 0.00000 0.00078 0.00076 2.32635 A15 2.03898 -0.00044 0.00000 0.00439 0.00438 2.04336 A16 1.88216 -0.00026 0.00000 -0.00397 -0.00418 1.87798 A17 1.14323 0.01475 0.00000 0.03260 0.03268 1.17592 A18 2.08888 0.00193 0.00000 0.00505 0.00510 2.09397 A19 1.39903 0.00236 0.00000 0.00060 0.00054 1.39957 A20 1.11087 -0.00511 0.00000 -0.01480 -0.01483 1.09604 A21 2.15588 -0.00064 0.00000 0.00861 0.00870 2.16458 A22 1.66707 0.00010 0.00000 0.00738 0.00740 1.67447 A23 2.24688 0.00125 0.00000 -0.00110 -0.00103 2.24585 A24 2.03841 -0.00128 0.00000 -0.01360 -0.01380 2.02461 A25 2.30671 -0.00199 0.00000 -0.01013 -0.01025 2.29646 A26 1.64970 -0.00104 0.00000 0.00449 0.00458 1.65428 A27 1.42949 0.00268 0.00000 0.01282 0.01296 1.44245 A28 1.89042 0.00009 0.00000 0.00234 0.00235 1.89278 A29 1.89818 -0.00050 0.00000 -0.01071 -0.01071 1.88748 A30 2.01229 0.00068 0.00000 0.01098 0.01096 2.02325 A31 1.85055 0.00011 0.00000 0.00294 0.00294 1.85350 A32 1.88278 -0.00063 0.00000 -0.00854 -0.00857 1.87422 A33 1.92253 0.00021 0.00000 0.00255 0.00261 1.92514 A34 0.89346 0.01362 0.00000 0.02012 0.02011 0.91358 A35 1.46862 -0.00002 0.00000 0.02531 0.02548 1.49410 A36 1.66481 0.00007 0.00000 0.02437 0.02435 1.68917 A37 1.67961 0.00003 0.00000 0.02239 0.02236 1.70197 A38 2.13748 0.00024 0.00000 -0.00502 -0.00614 2.13134 A39 2.08486 0.00026 0.00000 -0.00364 -0.00479 2.08007 A40 2.05543 -0.00050 0.00000 0.00054 -0.00027 2.05516 A41 1.88634 -0.00023 0.00000 -0.00790 -0.00790 1.87844 A42 1.89905 0.00009 0.00000 -0.00173 -0.00180 1.89724 A43 2.01886 0.00022 0.00000 0.01329 0.01342 2.03228 A44 1.85159 0.00003 0.00000 0.00351 0.00351 1.85510 A45 1.87888 -0.00004 0.00000 -0.00337 -0.00340 1.87548 A46 1.92154 -0.00009 0.00000 -0.00456 -0.00458 1.91695 A47 2.00646 0.00046 0.00000 0.00763 0.00759 2.01405 A48 1.89737 -0.00032 0.00000 -0.00697 -0.00694 1.89043 A49 1.88946 0.00004 0.00000 0.00204 0.00204 1.89151 A50 1.92485 0.00007 0.00000 0.00252 0.00255 1.92740 A51 1.88390 -0.00036 0.00000 -0.00728 -0.00728 1.87662 A52 1.85559 0.00008 0.00000 0.00173 0.00173 1.85732 A53 2.01763 0.00007 0.00000 0.01094 0.01104 2.02867 A54 1.92213 -0.00001 0.00000 -0.00242 -0.00245 1.91968 A55 1.87841 -0.00003 0.00000 -0.00317 -0.00317 1.87524 A56 1.90417 0.00024 0.00000 -0.00400 -0.00404 1.90013 A57 1.89008 -0.00030 0.00000 -0.00721 -0.00722 1.88285 A58 1.84300 0.00001 0.00000 0.00545 0.00545 1.84845 D1 0.00028 0.00018 0.00000 0.02399 0.02424 0.02451 D2 -2.31756 0.00010 0.00000 -0.04853 -0.04846 -2.36602 D3 3.09641 0.00003 0.00000 0.02788 0.02804 3.12445 D4 0.77857 -0.00005 0.00000 -0.04464 -0.04465 0.73392 D5 -0.00488 -0.00013 0.00000 -0.01894 -0.01884 -0.02372 D6 -3.11027 -0.00001 0.00000 -0.02212 -0.02195 -3.13222 D7 0.00406 -0.00015 0.00000 -0.01863 -0.01890 -0.01484 D8 1.97926 0.00278 0.00000 -0.02969 -0.02990 1.94936 D9 -2.24522 -0.00209 0.00000 -0.04476 -0.04507 -2.29029 D10 2.29673 -0.00019 0.00000 0.04663 0.04702 2.34375 D11 -2.01125 0.00274 0.00000 0.03556 0.03602 -1.97523 D12 0.04745 -0.00213 0.00000 0.02050 0.02085 0.06830 D13 -0.00729 0.00008 0.00000 0.00803 0.00802 0.00072 D14 -3.11017 -0.00011 0.00000 -0.00688 -0.00691 -3.11708 D15 -2.67948 -0.00153 0.00000 0.02433 0.02438 -2.65509 D16 0.50083 -0.00172 0.00000 0.00942 0.00945 0.51028 D17 2.26617 0.00217 0.00000 0.02621 0.02627 2.29244 D18 -0.83671 0.00197 0.00000 0.01130 0.01134 -0.82536 D19 0.10485 0.00196 0.00000 0.00380 0.00381 0.10865 D20 2.15934 0.00378 0.00000 -0.00637 -0.00627 2.15307 D21 -2.10557 0.00534 0.00000 0.01133 0.01140 -2.09418 D22 -2.12885 -0.00343 0.00000 0.01444 0.01443 -2.11441 D23 1.97867 -0.00417 0.00000 -0.00278 -0.00313 1.97554 D24 0.55502 -0.00419 0.00000 -0.00325 -0.00339 0.55164 D25 0.00749 0.00004 0.00000 0.00694 0.00696 0.01445 D26 3.11748 0.00019 0.00000 0.01906 0.01911 3.13659 D27 -1.62203 -0.00115 0.00000 0.00584 0.00587 -1.61616 D28 3.07694 -0.00228 0.00000 -0.00224 -0.00221 3.07473 D29 0.49728 -0.00199 0.00000 -0.00203 -0.00198 0.49530 D30 1.52511 -0.00271 0.00000 -0.00649 -0.00655 1.51856 D31 -1.75035 -0.00210 0.00000 -0.00021 -0.00017 -1.75052 D32 0.25341 -0.00218 0.00000 -0.00109 -0.00105 0.25236 D33 2.42216 -0.00181 0.00000 0.00174 0.00178 2.42393 D34 -0.32265 0.00069 0.00000 0.00471 0.00473 -0.31792 D35 1.68112 0.00061 0.00000 0.00382 0.00385 1.68496 D36 -2.43333 0.00099 0.00000 0.00665 0.00668 -2.42665 D37 -3.12210 0.00291 0.00000 0.01667 0.01669 -3.10540 D38 -1.11833 0.00283 0.00000 0.01578 0.01581 -1.10252 D39 1.05041 0.00321 0.00000 0.01862 0.01864 1.06905 D40 1.38606 -0.00064 0.00000 0.01138 0.01134 1.39740 D41 -2.89336 -0.00072 0.00000 0.01049 0.01046 -2.88290 D42 -0.72462 -0.00035 0.00000 0.01332 0.01329 -0.71133 D43 -1.94507 0.00398 0.00000 0.01651 0.01654 -1.92853 D44 -0.05791 0.00269 0.00000 0.01331 0.01343 -0.04448 D45 -2.73212 0.00493 0.00000 0.02527 0.02523 -2.70689 D46 2.00169 0.00358 0.00000 0.00588 0.00590 2.00759 D47 -2.44631 0.00170 0.00000 -0.00273 -0.00275 -2.44906 D48 -0.27941 0.00188 0.00000 0.00060 0.00059 -0.27882 D49 1.72935 0.00183 0.00000 0.00008 0.00007 1.72943 D50 0.70068 0.00017 0.00000 -0.01479 -0.01477 0.68591 D51 2.86758 0.00035 0.00000 -0.01146 -0.01143 2.85615 D52 -1.40684 0.00030 0.00000 -0.01198 -0.01195 -1.41879 D53 2.41997 -0.00046 0.00000 -0.00621 -0.00626 2.41371 D54 -1.69632 -0.00028 0.00000 -0.00288 -0.00292 -1.69924 D55 0.31245 -0.00033 0.00000 -0.00340 -0.00344 0.30901 D56 -1.55970 -0.00240 0.00000 -0.01726 -0.01726 -1.57697 D57 0.60720 -0.00222 0.00000 -0.01393 -0.01392 0.59328 D58 2.61596 -0.00227 0.00000 -0.01445 -0.01444 2.60152 D59 0.05586 0.00050 0.00000 0.01574 0.01569 0.07155 D60 -2.11186 0.00013 0.00000 0.01473 0.01469 -2.09717 D61 2.17050 0.00014 0.00000 0.01127 0.01124 2.18174 D62 -2.05896 0.00040 0.00000 0.01183 0.01184 -2.04713 D63 2.05650 0.00003 0.00000 0.01082 0.01083 2.06734 D64 0.05568 0.00004 0.00000 0.00736 0.00739 0.06306 D65 2.21180 0.00051 0.00000 0.01174 0.01175 2.22354 D66 0.04408 0.00014 0.00000 0.01074 0.01074 0.05482 D67 -1.95675 0.00015 0.00000 0.00727 0.00730 -1.94945 D68 -0.29017 -0.00001 0.00000 -0.00292 -0.00296 -0.29313 D69 1.71311 -0.00005 0.00000 -0.00384 -0.00389 1.70922 D70 -2.39711 0.00007 0.00000 -0.00146 -0.00148 -2.39859 D71 -1.79950 -0.00004 0.00000 -0.04807 -0.04798 -1.84747 D72 0.20378 -0.00008 0.00000 -0.04899 -0.04891 0.15488 D73 2.37675 0.00004 0.00000 -0.04661 -0.04650 2.33025 D74 1.45443 -0.00004 0.00000 0.03626 0.03626 1.49069 D75 -2.82547 -0.00007 0.00000 0.03534 0.03533 -2.79015 D76 -0.65251 0.00004 0.00000 0.03772 0.03774 -0.61477 D77 2.36652 -0.00018 0.00000 0.00180 0.00184 2.36836 D78 -1.73963 0.00006 0.00000 0.00350 0.00353 -1.73609 D79 0.25817 0.00004 0.00000 0.00403 0.00406 0.26223 D80 -2.40204 -0.00016 0.00000 0.04317 0.04316 -2.35888 D81 -0.22500 0.00007 0.00000 0.04487 0.04485 -0.18015 D82 1.77280 0.00006 0.00000 0.04540 0.04538 1.81818 D83 0.63072 -0.00017 0.00000 -0.03862 -0.03863 0.59210 D84 2.80776 0.00007 0.00000 -0.03692 -0.03693 2.77083 D85 -1.47762 0.00005 0.00000 -0.03640 -0.03641 -1.51403 D86 -0.01476 -0.00031 0.00000 -0.01401 -0.01393 -0.02869 D87 -2.16709 -0.00029 0.00000 -0.01243 -0.01241 -2.17950 D88 2.09581 -0.00021 0.00000 -0.01173 -0.01172 2.08409 D89 -2.12573 -0.00013 0.00000 -0.01004 -0.00999 -2.13572 D90 2.00513 -0.00011 0.00000 -0.00847 -0.00848 1.99665 D91 -0.01516 -0.00003 0.00000 -0.00777 -0.00778 -0.02294 D92 2.14650 -0.00009 0.00000 -0.00995 -0.00989 2.13661 D93 -0.00583 -0.00007 0.00000 -0.00838 -0.00838 -0.01421 D94 -2.02612 0.00000 0.00000 -0.00768 -0.00768 -2.03380 Item Value Threshold Converged? Maximum Force 0.085239 0.000450 NO RMS Force 0.007644 0.000300 NO Maximum Displacement 0.100201 0.001800 NO RMS Displacement 0.024099 0.001200 NO Predicted change in Energy=-3.190920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458697 -1.124710 0.264213 2 6 0 0.191529 -0.674096 0.895062 3 6 0 0.183517 0.728916 0.884250 4 6 0 1.490416 1.141847 0.248487 5 8 0 2.225590 0.003158 -0.095864 6 1 0 -0.109693 -1.212084 1.808793 7 1 0 -0.530687 2.333449 0.244348 8 8 0 2.002088 2.225822 0.014121 9 8 0 1.962827 -2.212991 0.039532 10 6 0 -1.117857 1.408864 -0.121132 11 6 0 -0.761558 0.756816 -1.457307 12 1 0 -1.796634 2.277534 -0.584442 13 1 0 -0.067183 1.239392 1.832660 14 1 0 -1.500641 1.103580 -2.230819 15 1 0 0.239587 1.149449 -1.782251 16 6 0 -1.211056 -1.442067 -0.198958 17 1 0 -1.911596 -2.258390 -0.698754 18 1 0 -0.614001 -2.321243 0.194102 19 6 0 -2.292473 -0.760893 0.631410 20 1 0 -3.289029 -1.071659 0.213469 21 1 0 -2.250359 -1.164090 1.677192 22 6 0 -2.265119 0.754242 0.662918 23 1 0 -2.224170 1.123234 1.721461 24 1 0 -3.239117 1.119255 0.236702 25 6 0 -0.763511 -0.755591 -1.476386 26 1 0 0.255183 -1.137414 -1.756302 27 1 0 -1.452957 -1.081519 -2.303424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485510 0.000000 3 C 2.333766 1.403077 0.000000 4 C 2.266834 2.324396 1.510858 0.000000 5 O 1.410626 2.361781 2.378532 1.398453 0.000000 6 H 2.203001 1.102303 2.169846 3.245905 3.249320 7 H 3.989601 3.160752 1.869248 2.346229 3.625337 8 O 3.403511 3.530398 2.510987 1.221367 2.236579 9 O 1.220239 2.497524 3.540383 3.394374 2.235776 10 C 3.634023 2.661929 1.779521 2.647829 3.627021 11 C 3.381317 2.913679 2.525240 2.851204 3.368172 12 H 4.784628 3.854069 2.911403 3.576066 4.646481 13 H 3.221385 2.146500 1.105856 2.223788 3.241032 14 H 4.466335 3.974255 3.560957 3.885208 4.433256 15 H 3.293333 3.239696 2.700041 2.385063 2.846417 16 C 2.728154 1.937499 2.798453 3.764939 3.729590 17 H 3.683939 3.077883 3.977360 4.902301 4.753355 18 H 2.394303 1.962986 3.227353 4.052718 3.681059 19 C 3.786618 2.499462 2.900686 4.251740 4.639568 20 H 4.748294 3.568880 3.968701 5.267250 5.626895 21 H 3.969277 2.610487 3.183706 4.620816 4.953819 22 C 4.190017 2.851169 2.458749 3.798162 4.615880 23 H 4.554156 3.122329 2.579411 3.996016 4.935343 24 H 5.206304 3.926688 3.505154 4.729601 5.587423 25 C 2.846778 2.557832 2.945034 3.414036 3.378797 26 H 2.351826 2.692293 3.234322 3.277195 2.817883 27 H 3.882313 3.619480 4.014597 4.485426 4.425105 6 7 8 9 10 6 H 0.000000 7 H 3.898145 0.000000 8 O 4.415843 2.545493 0.000000 9 O 2.903005 5.189382 4.439060 0.000000 10 C 3.407400 1.154643 3.227966 4.757548 0.000000 11 C 3.868968 2.331245 3.458441 4.299134 1.528882 12 H 4.555302 1.514147 3.845938 5.889627 1.195819 13 H 2.451961 1.983565 2.926091 4.388075 2.224846 14 H 4.859579 2.929137 4.309095 5.305634 2.165757 15 H 4.312126 2.470280 2.737141 4.194574 2.160848 16 C 2.301512 3.861858 4.880892 3.274864 2.853515 17 H 3.260276 4.886853 5.994436 3.944398 3.796369 18 H 2.022817 4.655709 5.249011 2.583728 3.777160 19 C 2.520780 3.581711 5.267330 4.535029 2.579513 20 H 3.559909 4.382256 6.237711 5.377256 3.313449 21 H 2.145245 4.152481 5.686881 4.640373 3.337158 22 C 3.134538 2.382719 4.560213 5.202751 1.536059 23 H 3.151563 2.552326 4.689559 5.611616 2.168101 24 H 4.207126 2.968151 5.361368 6.180854 2.170637 25 C 3.380572 3.543628 4.331163 3.443100 2.578205 26 H 3.584496 4.082534 4.182993 2.701469 3.323033 27 H 4.328018 4.359327 5.314777 4.293862 3.328167 11 12 13 14 15 11 C 0.000000 12 H 2.036139 0.000000 13 H 3.396899 3.148193 0.000000 14 H 1.124638 2.043609 4.311045 0.000000 15 H 1.123405 2.617923 3.629019 1.797696 0.000000 16 C 2.573049 3.785093 3.553328 3.269960 3.365581 17 H 3.315035 4.538820 4.695146 3.717384 4.173118 18 H 3.496194 4.811808 3.957525 4.289030 4.084150 19 C 3.001646 3.310013 3.224292 3.506510 3.985786 20 H 3.538775 3.752466 4.282876 3.728879 4.622483 21 H 3.966295 4.143143 3.250717 4.580060 4.849746 22 C 2.599242 2.023809 2.536650 3.013333 3.522584 23 H 3.518247 2.613882 2.162973 4.018009 4.283314 24 H 3.023133 2.024017 3.552841 3.018478 4.022247 25 C 1.512529 3.326072 3.926145 2.137533 2.174612 26 H 2.170545 4.152719 4.316685 2.886198 2.287063 27 H 2.138556 3.788964 4.941072 2.186824 2.848429 16 17 18 19 20 16 C 0.000000 17 H 1.186143 0.000000 18 H 1.133102 1.576354 0.000000 19 C 1.524130 2.038848 2.333066 0.000000 20 H 2.150644 2.034159 2.952559 1.124444 0.000000 21 H 2.162721 2.637682 2.493236 1.121607 1.797181 22 C 2.584116 3.324918 3.522014 1.515709 2.141100 23 H 3.360830 4.170194 4.097547 2.177799 2.868016 24 H 3.295937 3.747783 4.327825 2.141701 2.191605 25 C 1.517684 2.044801 2.294373 2.603950 3.055118 26 H 2.160553 2.658933 2.441517 3.511906 4.055337 27 H 2.148787 2.042141 2.911769 3.069338 3.115447 21 22 23 24 25 21 H 0.000000 22 C 2.170016 0.000000 23 H 2.287903 1.121759 0.000000 24 H 2.875120 1.124084 1.798510 0.000000 25 C 3.510362 3.018451 3.986192 3.546596 0.000000 26 H 4.250568 3.972771 4.832448 4.612456 1.123334 27 H 4.060538 3.581733 4.653536 3.806050 1.124970 26 27 26 H 0.000000 27 H 1.794494 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416281 1.176715 -0.256044 2 6 0 0.173345 0.675962 -0.897211 3 6 0 0.214177 -0.726302 -0.872435 4 6 0 1.526898 -1.087086 -0.217232 5 8 0 2.217657 0.079906 0.124317 6 1 0 -0.135385 1.194270 -1.819769 7 1 0 -0.451283 -2.348643 -0.224932 8 8 0 2.073218 -2.150176 0.033989 9 8 0 1.879360 2.284091 -0.036365 10 6 0 -1.074749 -1.441721 0.124330 11 6 0 -0.757632 -0.764792 1.458003 12 1 0 -1.728353 -2.329140 0.588303 13 1 0 -0.007049 -1.254330 -1.818565 14 1 0 -1.493474 -1.129782 2.226202 15 1 0 0.252599 -1.118984 1.798622 16 6 0 -1.268335 1.404813 0.172479 17 1 0 -2.002942 2.200864 0.655791 18 1 0 -0.697615 2.300544 -0.222320 19 6 0 -2.315183 0.678241 -0.663687 20 1 0 -3.326967 0.957916 -0.260637 21 1 0 -2.274508 1.072604 -1.712889 22 6 0 -2.234583 -0.835239 -0.679686 23 1 0 -2.167964 -1.212720 -1.733922 24 1 0 -3.200337 -1.230028 -0.261323 25 6 0 -0.812604 0.746732 1.461899 26 1 0 0.188678 1.166667 1.749942 27 1 0 -1.522970 1.056243 2.277461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1921401 0.8649222 0.6463909 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 519.5128309519 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = 0.698920519778E-01 A.U. after 15 cycles Convg = 0.6256D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659483 -0.003763780 -0.003517660 2 6 0.064064532 0.027543768 0.056803084 3 6 0.054627542 -0.025019475 0.043312956 4 6 0.001763255 0.002636547 -0.004916450 5 8 0.001977522 0.002431146 -0.001064369 6 1 -0.005545758 -0.002829993 -0.002149502 7 1 0.000993068 -0.004216378 0.000906612 8 8 -0.000042204 -0.000419807 0.000721946 9 8 0.001869230 -0.000339693 -0.000258724 10 6 -0.062325425 0.033748544 -0.047579271 11 6 0.003010525 -0.002308004 0.000934967 12 1 0.001080361 -0.000002813 0.000367393 13 1 -0.002848742 0.004223975 0.002108280 14 1 0.000016034 0.000486278 0.000067991 15 1 0.000383324 -0.000928769 -0.001012682 16 6 -0.076132427 -0.047120773 -0.057025248 17 1 0.000877219 0.002101506 0.000616708 18 1 0.005461642 0.006879476 0.004667333 19 6 0.004672202 0.004565612 0.003458229 20 1 -0.000957885 0.000513940 0.000564602 21 1 -0.000438407 0.000362426 0.000760569 22 6 0.003718694 -0.003383584 0.002189451 23 1 -0.000685605 -0.000932717 0.000546510 24 1 0.000033641 0.000264507 0.000033733 25 6 0.004309032 0.004611306 0.001402611 26 1 0.000421451 0.000490757 -0.000838690 27 1 0.000356658 0.000405999 -0.001100376 ------------------------------------------------------------------- Cartesian Forces: Max 0.076132427 RMS 0.020048636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.082455186 RMS 0.007685950 Search for a local minimum. Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.93D-02 DEPred=-3.19D-02 R= 9.17D-01 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0927D+00 Trust test= 9.17D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.32403 -0.03474 0.00211 0.00460 0.00533 Eigenvalues --- 0.00799 0.00963 0.01052 0.01130 0.01233 Eigenvalues --- 0.01581 0.01756 0.02324 0.02598 0.02636 Eigenvalues --- 0.02897 0.03129 0.03827 0.04324 0.04428 Eigenvalues --- 0.04498 0.04957 0.05079 0.05149 0.05350 Eigenvalues --- 0.05931 0.06682 0.06792 0.07491 0.07808 Eigenvalues --- 0.08381 0.08495 0.09007 0.09100 0.09320 Eigenvalues --- 0.09767 0.10669 0.11704 0.11762 0.12953 Eigenvalues --- 0.15578 0.17390 0.18711 0.20639 0.21619 Eigenvalues --- 0.22924 0.24235 0.24791 0.24936 0.25007 Eigenvalues --- 0.25208 0.25803 0.27036 0.27590 0.27998 Eigenvalues --- 0.29128 0.29583 0.30206 0.30359 0.31045 Eigenvalues --- 0.31095 0.31097 0.31152 0.31206 0.31206 Eigenvalues --- 0.31347 0.31370 0.31987 0.32542 0.34354 Eigenvalues --- 0.41643 0.43370 0.45080 0.94769 0.94950 RFO step: Lambda=-3.24291426D-01 EMin=-3.24028081D-01 Mixed 2 eigenvectors in step. Raw Step.Grad= 1.54D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.34D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06921891 RMS(Int)= 0.00249403 Iteration 2 RMS(Cart)= 0.00492630 RMS(Int)= 0.00107558 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00107556 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00107556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80721 0.00508 0.00000 0.13048 0.13115 2.93836 R2 2.66570 0.00313 0.00000 0.06168 0.06135 2.72704 R3 2.30592 0.00112 0.00000 0.01209 0.01209 2.31801 R4 2.65143 0.00971 0.00000 0.17708 0.17836 2.82979 R5 2.08305 0.00111 0.00000 0.03158 0.03158 2.11463 R6 3.66134 0.08246 0.00000 -0.07644 -0.07454 3.58681 R7 2.85511 0.00409 0.00000 0.06253 0.06226 2.91737 R8 3.53237 0.01700 0.00000 0.04108 0.04152 3.57388 R9 3.36281 0.04548 0.00000 0.12468 0.12353 3.48634 R10 2.08976 -0.00630 0.00000 0.07261 0.07409 2.16385 R11 2.64269 0.00010 0.00000 0.00587 0.00496 2.64765 R12 2.30805 -0.00053 0.00000 -0.00649 -0.00649 2.30156 R13 2.18196 -0.00569 0.00000 -0.06122 -0.06076 2.12120 R14 2.88917 0.00131 0.00000 0.01326 0.01330 2.90246 R15 2.25977 -0.00076 0.00000 -0.01870 -0.01870 2.24107 R16 4.20435 0.01746 0.00000 0.05221 0.05063 4.25498 R17 2.90273 -0.00016 0.00000 -0.01951 -0.01976 2.88297 R18 2.12526 0.00009 0.00000 0.00155 0.00155 2.12681 R19 2.12293 0.00031 0.00000 0.00731 0.00731 2.13024 R20 2.85827 -0.00236 0.00000 -0.05059 -0.05054 2.80773 R21 2.24148 -0.00222 0.00000 -0.05327 -0.05327 2.18821 R22 2.14125 -0.00084 0.00000 -0.00697 -0.00697 2.13429 R23 2.88019 0.00103 0.00000 0.03877 0.03843 2.91862 R24 2.86801 0.00311 0.00000 0.08586 0.08583 2.95384 R25 2.12489 0.00050 0.00000 0.01118 0.01118 2.13608 R26 2.11953 0.00056 0.00000 0.01381 0.01381 2.13334 R27 2.86428 -0.00310 0.00000 -0.06927 -0.06992 2.79436 R28 2.11982 0.00018 0.00000 0.00468 0.00468 2.12450 R29 2.12421 0.00004 0.00000 0.00054 0.00054 2.12475 R30 2.12279 0.00042 0.00000 0.01035 0.01035 2.13314 R31 2.12589 0.00047 0.00000 0.01063 0.01063 2.13652 A1 1.90669 0.00013 0.00000 0.01166 0.01236 1.91905 A2 2.34780 0.00156 0.00000 0.03244 0.03207 2.37987 A3 2.02805 -0.00169 0.00000 -0.04377 -0.04414 1.98390 A4 1.88066 -0.00151 0.00000 -0.06615 -0.06456 1.81610 A5 2.02314 0.00167 0.00000 0.06711 0.06568 2.08882 A6 2.08617 0.00222 0.00000 0.05835 0.05706 2.14324 A7 1.84585 -0.00133 0.00000 0.01734 0.01671 1.86256 A8 2.61230 0.00165 0.00000 0.00489 0.00356 2.61586 A9 2.04460 0.00221 0.00000 0.03036 0.02949 2.07409 A10 1.52262 0.00125 0.00000 -0.04346 -0.04255 1.48008 A11 2.01620 0.00199 0.00000 0.03792 0.03442 2.05062 A12 1.38038 -0.00506 0.00000 -0.04420 -0.04243 1.33795 A13 1.91326 0.00136 0.00000 0.00676 0.00599 1.91925 A14 2.32635 -0.00083 0.00000 -0.00466 -0.00434 2.32201 A15 2.04336 -0.00053 0.00000 -0.00239 -0.00204 2.04132 A16 1.87798 0.00132 0.00000 0.03019 0.02894 1.90692 A17 1.17592 0.01572 0.00000 0.05047 0.05059 1.22650 A18 2.09397 0.00162 0.00000 -0.02155 -0.02426 2.06971 A19 1.39957 0.00240 0.00000 0.02235 0.02490 1.42447 A20 1.09604 -0.00573 0.00000 -0.02940 -0.02930 1.06674 A21 2.16458 -0.00253 0.00000 -0.05241 -0.05416 2.11043 A22 1.67447 0.00023 0.00000 0.01883 0.01619 1.69066 A23 2.24585 0.00184 0.00000 -0.01101 -0.01031 2.23554 A24 2.02461 0.00090 0.00000 0.07329 0.07188 2.09649 A25 2.29646 -0.00289 0.00000 -0.01610 -0.01441 2.28205 A26 1.65428 -0.00013 0.00000 0.04817 0.04721 1.70149 A27 1.44245 0.00049 0.00000 -0.07878 -0.07855 1.36390 A28 1.89278 0.00003 0.00000 -0.00780 -0.00784 1.88494 A29 1.88748 0.00044 0.00000 0.03286 0.03336 1.92084 A30 2.02325 0.00030 0.00000 -0.00431 -0.00497 2.01828 A31 1.85350 -0.00008 0.00000 -0.00619 -0.00633 1.84717 A32 1.87422 -0.00044 0.00000 0.00562 0.00653 1.88074 A33 1.92514 -0.00027 0.00000 -0.02089 -0.02140 1.90374 A34 0.91358 0.01421 0.00000 0.04330 0.04167 0.95525 A35 1.49410 0.00207 0.00000 0.05715 0.05923 1.55333 A36 1.68917 0.00097 0.00000 0.03022 0.02916 1.71833 A37 1.70197 0.00089 0.00000 0.02964 0.02839 1.73036 A38 2.13134 -0.00172 0.00000 -0.05063 -0.05245 2.07889 A39 2.08007 -0.00047 0.00000 -0.01979 -0.02282 2.05726 A40 2.05516 0.00138 0.00000 0.04623 0.04277 2.09793 A41 1.87844 0.00027 0.00000 0.01757 0.01796 1.89640 A42 1.89724 0.00117 0.00000 0.03057 0.03035 1.92759 A43 2.03228 -0.00036 0.00000 -0.00790 -0.00845 2.02383 A44 1.85510 -0.00022 0.00000 -0.01008 -0.01073 1.84437 A45 1.87548 -0.00022 0.00000 -0.01462 -0.01480 1.86068 A46 1.91695 -0.00063 0.00000 -0.01606 -0.01549 1.90146 A47 2.01405 0.00064 0.00000 0.00627 0.00576 2.01980 A48 1.89043 0.00018 0.00000 0.02307 0.02365 1.91407 A49 1.89151 0.00012 0.00000 -0.00131 -0.00150 1.89001 A50 1.92740 -0.00051 0.00000 -0.02218 -0.02242 1.90497 A51 1.87662 -0.00047 0.00000 -0.00237 -0.00194 1.87468 A52 1.85732 0.00001 0.00000 -0.00439 -0.00463 1.85269 A53 2.02867 -0.00092 0.00000 -0.01775 -0.01811 2.01056 A54 1.91968 -0.00053 0.00000 -0.01730 -0.01737 1.90231 A55 1.87524 -0.00002 0.00000 -0.00851 -0.00785 1.86739 A56 1.90013 0.00149 0.00000 0.03477 0.03453 1.93466 A57 1.88285 0.00038 0.00000 0.02312 0.02328 1.90613 A58 1.84845 -0.00039 0.00000 -0.01442 -0.01515 1.83330 D1 0.02451 0.00079 0.00000 -0.00087 -0.00106 0.02345 D2 -2.36602 -0.00257 0.00000 -0.08436 -0.08468 -2.45070 D3 3.12445 0.00085 0.00000 0.00840 0.00851 3.13296 D4 0.73392 -0.00252 0.00000 -0.07509 -0.07511 0.65881 D5 -0.02372 -0.00078 0.00000 -0.01602 -0.01613 -0.03985 D6 -3.13222 -0.00091 0.00000 -0.02515 -0.02505 3.12592 D7 -0.01484 -0.00050 0.00000 0.01482 0.01492 0.00007 D8 1.94936 0.00136 0.00000 -0.04280 -0.04309 1.90627 D9 -2.29029 -0.00383 0.00000 -0.07795 -0.07789 -2.36818 D10 2.34375 0.00264 0.00000 0.10338 0.10373 2.44748 D11 -1.97523 0.00450 0.00000 0.04576 0.04573 -1.92950 D12 0.06830 -0.00069 0.00000 0.01062 0.01093 0.07923 D13 0.00072 0.00006 0.00000 -0.02445 -0.02501 -0.02429 D14 -3.11708 -0.00001 0.00000 -0.00833 -0.00904 -3.12612 D15 -2.65509 -0.00187 0.00000 -0.01514 -0.01487 -2.66996 D16 0.51028 -0.00194 0.00000 0.00098 0.00111 0.51139 D17 2.29244 0.00349 0.00000 0.06243 0.06364 2.35608 D18 -0.82536 0.00342 0.00000 0.07855 0.07962 -0.74574 D19 0.10865 0.00259 0.00000 -0.00258 -0.00353 0.10512 D20 2.15307 0.00348 0.00000 -0.04378 -0.04510 2.10797 D21 -2.09418 0.00599 0.00000 0.01234 0.01100 -2.08317 D22 -2.11441 -0.00434 0.00000 -0.01881 -0.01648 -2.13090 D23 1.97554 -0.00643 0.00000 -0.11032 -0.11046 1.86509 D24 0.55164 -0.00475 0.00000 -0.02815 -0.02694 0.52470 D25 0.01445 0.00045 0.00000 0.02472 0.02523 0.03968 D26 3.13659 0.00050 0.00000 0.01148 0.01208 -3.13452 D27 -1.61616 -0.00062 0.00000 0.03773 0.03478 -1.58138 D28 3.07473 -0.00200 0.00000 -0.00048 -0.00109 3.07364 D29 0.49530 -0.00094 0.00000 0.01947 0.01970 0.51500 D30 1.51856 -0.00393 0.00000 -0.08400 -0.08105 1.43751 D31 -1.75052 -0.00254 0.00000 -0.04754 -0.04866 -1.79918 D32 0.25236 -0.00240 0.00000 -0.04179 -0.04284 0.20952 D33 2.42393 -0.00218 0.00000 -0.04598 -0.04785 2.37608 D34 -0.31792 0.00040 0.00000 -0.01158 -0.01226 -0.33018 D35 1.68496 0.00054 0.00000 -0.00582 -0.00644 1.67852 D36 -2.42665 0.00075 0.00000 -0.01001 -0.01145 -2.43810 D37 -3.10540 0.00330 0.00000 0.01154 0.01065 -3.09475 D38 -1.10252 0.00344 0.00000 0.01730 0.01647 -1.08605 D39 1.06905 0.00365 0.00000 0.01311 0.01146 1.08052 D40 1.39740 0.00053 0.00000 0.06516 0.06669 1.46410 D41 -2.88290 0.00067 0.00000 0.07092 0.07251 -2.81039 D42 -0.71133 0.00089 0.00000 0.06672 0.06750 -0.64382 D43 -1.92853 0.00449 0.00000 0.00144 0.00342 -1.92511 D44 -0.04448 0.00223 0.00000 -0.04357 -0.04477 -0.08926 D45 -2.70689 0.00495 0.00000 -0.01952 -0.02045 -2.72734 D46 2.00759 0.00431 0.00000 -0.01642 -0.01745 1.99014 D47 -2.44906 0.00254 0.00000 0.06199 0.06094 -2.38812 D48 -0.27882 0.00246 0.00000 0.05567 0.05451 -0.22431 D49 1.72943 0.00263 0.00000 0.06185 0.06073 1.79016 D50 0.68591 -0.00065 0.00000 -0.05564 -0.05700 0.62890 D51 2.85615 -0.00073 0.00000 -0.06197 -0.06344 2.79271 D52 -1.41879 -0.00056 0.00000 -0.05579 -0.05722 -1.47601 D53 2.41371 -0.00031 0.00000 0.00182 0.00339 2.41709 D54 -1.69924 -0.00039 0.00000 -0.00451 -0.00305 -1.70229 D55 0.30901 -0.00023 0.00000 0.00168 0.00317 0.31218 D56 -1.57697 -0.00322 0.00000 -0.01899 -0.01711 -1.59407 D57 0.59328 -0.00329 0.00000 -0.02531 -0.02354 0.56973 D58 2.60152 -0.00313 0.00000 -0.01913 -0.01732 2.58420 D59 0.07155 0.00061 0.00000 -0.00930 -0.00967 0.06188 D60 -2.09717 -0.00026 0.00000 -0.02814 -0.02791 -2.12508 D61 2.18174 0.00048 0.00000 0.00245 0.00258 2.18432 D62 -2.04713 0.00072 0.00000 -0.00061 -0.00118 -2.04831 D63 2.06734 -0.00015 0.00000 -0.01946 -0.01942 2.04792 D64 0.06306 0.00059 0.00000 0.01113 0.01107 0.07413 D65 2.22354 0.00120 0.00000 0.01449 0.01378 2.23732 D66 0.05482 0.00033 0.00000 -0.00435 -0.00446 0.05036 D67 -1.94945 0.00108 0.00000 0.02624 0.02602 -1.92343 D68 -0.29313 -0.00014 0.00000 0.00312 0.00222 -0.29091 D69 1.70922 0.00033 0.00000 0.01590 0.01534 1.72456 D70 -2.39859 0.00018 0.00000 0.01390 0.01341 -2.38518 D71 -1.84747 -0.00301 0.00000 -0.07806 -0.07681 -1.92429 D72 0.15488 -0.00254 0.00000 -0.06528 -0.06369 0.09118 D73 2.33025 -0.00269 0.00000 -0.06727 -0.06562 2.26463 D74 1.49069 0.00175 0.00000 0.06526 0.06505 1.55574 D75 -2.79015 0.00222 0.00000 0.07804 0.07818 -2.71197 D76 -0.61477 0.00208 0.00000 0.07604 0.07624 -0.53853 D77 2.36836 -0.00018 0.00000 -0.00966 -0.00864 2.35971 D78 -1.73609 -0.00034 0.00000 -0.01734 -0.01728 -1.75337 D79 0.26223 0.00016 0.00000 -0.00444 -0.00388 0.25835 D80 -2.35888 0.00263 0.00000 0.07022 0.07134 -2.28754 D81 -0.18015 0.00248 0.00000 0.06254 0.06271 -0.11743 D82 1.81818 0.00298 0.00000 0.07545 0.07611 1.89429 D83 0.59210 -0.00214 0.00000 -0.07264 -0.07237 0.51973 D84 2.77083 -0.00230 0.00000 -0.08032 -0.08100 2.68983 D85 -1.51403 -0.00180 0.00000 -0.06742 -0.06761 -1.58163 D86 -0.02869 -0.00078 0.00000 -0.00340 -0.00289 -0.03158 D87 -2.17950 -0.00108 0.00000 -0.02107 -0.02061 -2.20011 D88 2.08409 -0.00055 0.00000 -0.00275 -0.00249 2.08160 D89 -2.13572 -0.00072 0.00000 -0.00978 -0.00937 -2.14509 D90 1.99665 -0.00102 0.00000 -0.02746 -0.02709 1.96956 D91 -0.02294 -0.00049 0.00000 -0.00913 -0.00897 -0.03191 D92 2.13661 0.00000 0.00000 0.01844 0.01866 2.15527 D93 -0.01421 -0.00031 0.00000 0.00077 0.00094 -0.01327 D94 -2.03380 0.00022 0.00000 0.01910 0.01906 -2.01474 Item Value Threshold Converged? Maximum Force 0.082455 0.000450 NO RMS Force 0.007686 0.000300 NO Maximum Displacement 0.381307 0.001800 NO RMS Displacement 0.069106 0.001200 NO Predicted change in Energy=-6.149617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507271 -1.193332 0.251328 2 6 0 0.166615 -0.821886 0.945893 3 6 0 0.141824 0.674979 0.911654 4 6 0 1.442459 1.124759 0.212097 5 8 0 2.216267 0.006194 -0.124129 6 1 0 -0.182533 -1.413863 1.828985 7 1 0 -0.579244 2.283855 0.227340 8 8 0 1.908621 2.218389 -0.052523 9 8 0 2.107735 -2.226886 -0.024089 10 6 0 -1.166238 1.409844 -0.161924 11 6 0 -0.732690 0.764884 -1.486728 12 1 0 -1.818236 2.280361 -0.634690 13 1 0 -0.175786 1.243761 1.853342 14 1 0 -1.440638 1.111184 -2.290185 15 1 0 0.284497 1.146304 -1.787726 16 6 0 -1.231769 -1.406494 -0.196635 17 1 0 -1.907972 -2.219611 -0.668278 18 1 0 -0.596850 -2.224330 0.254588 19 6 0 -2.293957 -0.709067 0.681274 20 1 0 -3.320039 -1.015216 0.319132 21 1 0 -2.225470 -1.073704 1.747484 22 6 0 -2.267912 0.769408 0.676897 23 1 0 -2.200938 1.140164 1.736126 24 1 0 -3.260643 1.122233 0.284204 25 6 0 -0.718978 -0.720734 -1.504332 26 1 0 0.321003 -1.075513 -1.762758 27 1 0 -1.364609 -1.046871 -2.373266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554912 0.000000 3 C 2.406463 1.497462 0.000000 4 C 2.319329 2.440422 1.543805 0.000000 5 O 1.443089 2.455959 2.413179 1.401077 0.000000 6 H 2.322299 1.119014 2.304336 3.420457 3.403742 7 H 4.055238 3.273874 1.891218 2.330455 3.623004 8 O 3.448659 3.643445 2.536399 1.217931 2.234633 9 O 1.226639 2.585118 3.627842 3.425186 2.237952 10 C 3.754325 2.825663 1.844891 2.650749 3.662377 11 C 3.445704 3.040433 2.554426 2.783306 3.335961 12 H 4.889844 4.007719 2.968209 3.561545 4.659370 13 H 3.367277 2.282016 1.145061 2.307935 3.341240 14 H 4.523300 4.097831 3.598087 3.817571 4.391555 15 H 3.335688 3.370510 2.743930 2.310982 2.792695 16 C 2.783604 1.898056 2.729028 3.704836 3.726916 17 H 3.682772 2.977095 3.882847 4.815108 4.718014 18 H 2.343138 1.740010 3.063229 3.921351 3.610027 19 C 3.855995 2.477330 2.810994 4.188538 4.637068 20 H 4.831071 3.547811 3.897735 5.222293 5.647163 21 H 4.023201 2.535356 3.059508 4.543606 4.939448 22 C 4.276151 2.920873 2.422985 3.756217 4.618658 23 H 4.626083 3.174809 2.526793 3.949334 4.925255 24 H 5.300559 3.995438 3.488626 4.703656 5.604358 25 C 2.874348 2.607319 2.919929 3.320209 3.324011 26 H 2.340439 2.724876 3.201375 3.162106 2.728960 27 H 3.893281 3.662251 4.003099 4.390867 4.357779 6 7 8 9 10 6 H 0.000000 7 H 4.049169 0.000000 8 O 4.594154 2.504413 0.000000 9 O 3.056177 5.256411 4.449823 0.000000 10 C 3.592313 1.122490 3.181269 4.895274 0.000000 11 C 4.005441 2.295397 3.338585 4.376986 1.535918 12 H 4.732073 1.509374 3.772562 6.008441 1.185921 13 H 2.657744 1.971917 2.987804 4.559013 2.251638 14 H 4.992620 2.907763 4.177388 5.372974 2.166562 15 H 4.455690 2.469932 2.607312 4.220548 2.194839 16 C 2.281247 3.771502 4.798187 3.443124 2.817315 17 H 3.140492 4.780048 5.885693 4.067055 3.738918 18 H 1.818582 4.508302 5.109742 2.718906 3.702014 19 C 2.504414 3.479063 5.173985 4.709161 2.544115 20 H 3.504643 4.290018 6.158995 5.571955 3.278901 21 H 2.072666 4.036595 5.582886 4.821303 3.306935 22 C 3.231530 2.312412 4.480516 5.349341 1.525603 23 H 3.256629 2.492861 4.609806 5.744566 2.178514 24 H 4.277019 2.922755 5.294925 6.334913 2.160621 25 C 3.446622 3.470702 4.201247 3.528444 2.557629 26 H 3.642615 4.007029 4.036735 2.746095 3.309313 27 H 4.380742 4.298102 5.173182 4.355254 3.311319 11 12 13 14 15 11 C 0.000000 12 H 2.049646 0.000000 13 H 3.419873 3.156340 0.000000 14 H 1.125459 2.061606 4.334310 0.000000 15 H 1.127276 2.652747 3.671340 1.797161 0.000000 16 C 2.574549 3.758822 3.513027 3.281049 3.368592 17 H 3.310341 4.500993 4.621036 3.734057 4.170068 18 H 3.462085 4.751300 3.842000 4.279428 4.038440 19 C 3.051282 3.300721 3.110293 3.587623 4.023281 20 H 3.622742 3.745133 4.164505 3.855161 4.701458 21 H 4.008606 4.134047 3.095650 4.657517 4.870943 22 C 2.652960 2.050719 2.446635 3.099156 3.568082 23 H 3.561372 2.658435 2.031184 4.097569 4.312187 24 H 3.107160 2.065469 3.463135 3.152779 4.106274 25 C 1.485786 3.312283 3.927884 2.119972 2.138482 26 H 2.138579 4.136517 4.324581 2.857131 2.222257 27 H 2.113700 3.781388 4.952222 2.160991 2.805784 16 17 18 19 20 16 C 0.000000 17 H 1.157953 0.000000 18 H 1.129416 1.603354 0.000000 19 C 1.544465 2.062042 2.314790 0.000000 20 H 2.186318 2.102256 2.980249 1.130362 0.000000 21 H 2.208572 2.692548 2.491000 1.128917 1.800470 22 C 2.563435 3.297467 3.454455 1.478712 2.102344 23 H 3.340706 4.141869 4.010969 2.130967 2.811747 24 H 3.277498 3.728923 4.277401 2.108509 2.138559 25 C 1.563104 2.087900 2.317222 2.693988 3.190182 26 H 2.230110 2.734076 2.496382 3.597998 4.194650 27 H 2.210135 2.139520 2.980182 3.210609 3.327719 21 22 23 24 25 21 H 0.000000 22 C 2.131906 0.000000 23 H 2.214033 1.124238 0.000000 24 H 2.834592 1.124370 1.797602 0.000000 25 C 3.601168 3.062267 4.019915 3.613233 0.000000 26 H 4.336625 4.007259 4.848875 4.674219 1.128809 27 H 4.209795 3.663102 4.729658 3.919451 1.130597 26 27 26 H 0.000000 27 H 1.792994 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572119 1.095124 -0.261718 2 6 0 0.198446 0.827702 -0.939404 3 6 0 0.076699 -0.664802 -0.938062 4 6 0 1.356984 -1.214178 -0.272938 5 8 0 2.207698 -0.156287 0.073714 6 1 0 -0.126374 1.461589 -1.802463 7 1 0 -0.735957 -2.239171 -0.276503 8 8 0 1.755294 -2.341614 -0.041435 9 8 0 2.243303 2.080862 0.025471 10 6 0 -1.257991 -1.338326 0.142952 11 6 0 -0.760780 -0.754034 1.473526 12 1 0 -1.957200 -2.175608 0.608219 13 1 0 -0.293336 -1.189585 -1.886135 14 1 0 -1.475992 -1.072469 2.282060 15 1 0 0.234360 -1.207508 1.747039 16 6 0 -1.139155 1.474753 0.241599 17 1 0 -1.752760 2.318698 0.743695 18 1 0 -0.460053 2.260081 -0.202991 19 6 0 -2.259374 0.868378 -0.631780 20 1 0 -3.256986 1.231796 -0.243942 21 1 0 -2.185455 1.252696 -1.690689 22 6 0 -2.329711 -0.608374 -0.660821 23 1 0 -2.305129 -0.957766 -1.729105 24 1 0 -3.336491 -0.905241 -0.257743 25 6 0 -0.649936 0.726753 1.523962 26 1 0 0.415220 1.007249 1.770896 27 1 0 -1.258014 1.073584 2.411768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1753611 0.8504841 0.6430332 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 517.2607541964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = 0.881479634913E-01 A.U. after 16 cycles Convg = 0.5202D-08 -V/T = 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011776387 0.022296216 0.006942133 2 6 0.104158488 0.113396262 0.033481553 3 6 0.083012894 -0.095369932 0.056101684 4 6 -0.022894774 -0.032871986 0.019132381 5 8 -0.023396074 -0.016486211 0.010372988 6 1 0.009320765 0.011680501 -0.007679930 7 1 0.011119834 0.006160878 0.006170850 8 8 0.001368034 0.004816306 -0.000383023 9 8 -0.014494920 0.016394229 0.007421377 10 6 -0.061349789 0.036330469 -0.057562813 11 6 -0.002121132 0.013549173 0.008653953 12 1 -0.004037502 -0.002701713 -0.001901371 13 1 0.009713548 -0.015292506 -0.020212470 14 1 -0.000120413 0.001787572 0.000244635 15 1 -0.002494381 0.002668929 0.001454106 16 6 -0.065930512 -0.023092057 -0.065607784 17 1 -0.002717882 -0.000647697 -0.003581630 18 1 -0.000563829 -0.008162626 -0.006400687 19 6 0.003143918 -0.023877816 -0.007136307 20 1 0.003751390 -0.004000604 -0.000203183 21 1 0.001258403 -0.003004110 -0.004740445 22 6 -0.002252490 0.018290337 -0.002037120 23 1 -0.000646780 0.003414509 -0.000540939 24 1 -0.000954524 0.003046721 -0.000367807 25 6 -0.007576520 -0.021676003 0.017751739 26 1 -0.004017639 -0.003173284 0.004800141 27 1 0.000498272 -0.003475558 0.005827967 ------------------------------------------------------------------- Cartesian Forces: Max 0.113396262 RMS 0.029258274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.103844661 RMS 0.013950321 Search for a local minimum. Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.79553. Iteration 1 RMS(Cart)= 0.05499309 RMS(Int)= 0.00142256 Iteration 2 RMS(Cart)= 0.00311491 RMS(Int)= 0.00017419 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00017417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93836 -0.04896 -0.10433 0.00000 -0.10445 2.83391 R2 2.72704 -0.03827 -0.04880 0.00000 -0.04875 2.67829 R3 2.31801 -0.02258 -0.00962 0.00000 -0.00962 2.30839 R4 2.82979 -0.09887 -0.14189 0.00000 -0.14213 2.68766 R5 2.11463 -0.01515 -0.02512 0.00000 -0.02512 2.08951 R6 3.58681 0.10384 0.05930 0.00000 0.05899 3.64579 R7 2.91737 -0.03600 -0.04953 0.00000 -0.04949 2.86788 R8 3.57388 0.01650 -0.03303 0.00000 -0.03310 3.54078 R9 3.48634 0.04107 -0.09827 0.00000 -0.09811 3.38823 R10 2.16385 -0.02997 -0.05894 0.00000 -0.05918 2.10467 R11 2.64765 -0.01737 -0.00394 0.00000 -0.00380 2.64386 R12 2.30156 0.00493 0.00517 0.00000 0.00517 2.30672 R13 2.12120 0.01467 0.04834 0.00000 0.04827 2.16947 R14 2.90246 -0.00998 -0.01058 0.00000 -0.01058 2.89189 R15 2.24107 0.00099 0.01488 0.00000 0.01488 2.25595 R16 4.25498 0.01506 -0.04028 0.00000 -0.04001 4.21497 R17 2.88297 0.00340 0.01572 0.00000 0.01577 2.89875 R18 2.12681 0.00045 -0.00123 0.00000 -0.00123 2.12557 R19 2.13024 -0.00174 -0.00582 0.00000 -0.00582 2.12442 R20 2.80773 0.02430 0.04020 0.00000 0.04021 2.84793 R21 2.18821 0.00350 0.04238 0.00000 0.04238 2.23059 R22 2.13429 0.00304 0.00554 0.00000 0.00554 2.13983 R23 2.91862 -0.00882 -0.03057 0.00000 -0.03052 2.88810 R24 2.95384 -0.02693 -0.06828 0.00000 -0.06827 2.88557 R25 2.13608 -0.00226 -0.00890 0.00000 -0.00890 2.12718 R26 2.13334 -0.00343 -0.01099 0.00000 -0.01099 2.12235 R27 2.79436 0.03475 0.05562 0.00000 0.05574 2.85010 R28 2.12450 0.00058 -0.00373 0.00000 -0.00373 2.12078 R29 2.12475 0.00193 -0.00043 0.00000 -0.00043 2.12432 R30 2.13314 -0.00380 -0.00823 0.00000 -0.00823 2.12491 R31 2.13652 -0.00376 -0.00846 0.00000 -0.00846 2.12806 A1 1.91905 -0.00187 -0.00983 0.00000 -0.00995 1.90910 A2 2.37987 -0.00476 -0.02551 0.00000 -0.02545 2.35442 A3 1.98390 0.00659 0.03512 0.00000 0.03518 2.01908 A4 1.81610 0.01766 0.05136 0.00000 0.05110 1.86720 A5 2.08882 -0.00773 -0.05225 0.00000 -0.05201 2.03680 A6 2.14324 -0.01016 -0.04540 0.00000 -0.04518 2.09805 A7 1.86256 0.00051 -0.01329 0.00000 -0.01319 1.84937 A8 2.61586 -0.00709 -0.00283 0.00000 -0.00263 2.61323 A9 2.07409 0.00246 -0.02346 0.00000 -0.02332 2.05077 A10 1.48008 0.00400 0.03385 0.00000 0.03371 1.51378 A11 2.05062 0.00002 -0.02738 0.00000 -0.02682 2.02380 A12 1.33795 -0.00064 0.03376 0.00000 0.03349 1.37144 A13 1.91925 -0.00077 -0.00476 0.00000 -0.00464 1.91461 A14 2.32201 -0.00063 0.00345 0.00000 0.00340 2.32541 A15 2.04132 0.00146 0.00162 0.00000 0.00157 2.04288 A16 1.90692 -0.01555 -0.02302 0.00000 -0.02283 1.88410 A17 1.22650 0.01158 -0.04024 0.00000 -0.04028 1.18623 A18 2.06971 0.00326 0.01930 0.00000 0.01974 2.08945 A19 1.42447 0.00459 -0.01981 0.00000 -0.02023 1.40424 A20 1.06674 -0.00555 0.02331 0.00000 0.02330 1.09004 A21 2.11043 0.00702 0.04308 0.00000 0.04342 2.15384 A22 1.69066 0.00279 -0.01288 0.00000 -0.01245 1.67820 A23 2.23554 -0.00500 0.00820 0.00000 0.00809 2.24363 A24 2.09649 -0.01084 -0.05718 0.00000 -0.05700 2.03949 A25 2.28205 0.00182 0.01146 0.00000 0.01120 2.29324 A26 1.70149 -0.00106 -0.03756 0.00000 -0.03741 1.66409 A27 1.36390 0.01054 0.06249 0.00000 0.06249 1.42638 A28 1.88494 -0.00121 0.00623 0.00000 0.00623 1.89117 A29 1.92084 -0.00320 -0.02654 0.00000 -0.02662 1.89421 A30 2.01828 0.00254 0.00396 0.00000 0.00408 2.02236 A31 1.84717 0.00023 0.00503 0.00000 0.00506 1.85223 A32 1.88074 0.00014 -0.00519 0.00000 -0.00534 1.87540 A33 1.90374 0.00137 0.01703 0.00000 0.01710 1.92084 A34 0.95525 0.01186 -0.03315 0.00000 -0.03290 0.92234 A35 1.55333 -0.00166 -0.04712 0.00000 -0.04746 1.50587 A36 1.71833 0.00093 -0.02320 0.00000 -0.02304 1.69529 A37 1.73036 -0.00030 -0.02259 0.00000 -0.02239 1.70797 A38 2.07889 0.00985 0.04172 0.00000 0.04207 2.12096 A39 2.05726 -0.00006 0.01815 0.00000 0.01863 2.07589 A40 2.09793 -0.00912 -0.03402 0.00000 -0.03349 2.06443 A41 1.89640 -0.00435 -0.01429 0.00000 -0.01435 1.88205 A42 1.92759 -0.00521 -0.02414 0.00000 -0.02411 1.90348 A43 2.02383 0.00599 0.00672 0.00000 0.00682 2.03065 A44 1.84437 0.00069 0.00854 0.00000 0.00864 1.85301 A45 1.86068 0.00038 0.01177 0.00000 0.01180 1.87248 A46 1.90146 0.00223 0.01232 0.00000 0.01223 1.91369 A47 2.01980 -0.00133 -0.00458 0.00000 -0.00448 2.01533 A48 1.91407 -0.00067 -0.01881 0.00000 -0.01891 1.89516 A49 1.89001 -0.00121 0.00119 0.00000 0.00122 1.89122 A50 1.90497 0.00229 0.01784 0.00000 0.01787 1.92284 A51 1.87468 0.00178 0.00154 0.00000 0.00146 1.87615 A52 1.85269 -0.00082 0.00368 0.00000 0.00372 1.85641 A53 2.01056 0.01107 0.01441 0.00000 0.01448 2.02504 A54 1.90231 0.00078 0.01382 0.00000 0.01382 1.91613 A55 1.86739 -0.00069 0.00624 0.00000 0.00613 1.87353 A56 1.93466 -0.00727 -0.02747 0.00000 -0.02744 1.90722 A57 1.90613 -0.00682 -0.01852 0.00000 -0.01855 1.88758 A58 1.83330 0.00240 0.01205 0.00000 0.01217 1.84547 D1 0.02345 -0.00005 0.00084 0.00000 0.00087 0.02432 D2 -2.45070 0.00317 0.06736 0.00000 0.06742 -2.38327 D3 3.13296 -0.00149 -0.00677 0.00000 -0.00679 3.12617 D4 0.65881 0.00173 0.05976 0.00000 0.05976 0.71857 D5 -0.03985 0.00005 0.01283 0.00000 0.01285 -0.02700 D6 3.12592 0.00132 0.01993 0.00000 0.01991 -3.13736 D7 0.00007 0.00067 -0.01187 0.00000 -0.01188 -0.01180 D8 1.90627 0.00391 0.03428 0.00000 0.03433 1.94060 D9 -2.36818 -0.00236 0.06196 0.00000 0.06196 -2.30622 D10 2.44748 -0.00095 -0.08252 0.00000 -0.08258 2.36490 D11 -1.92950 0.00229 -0.03638 0.00000 -0.03638 -1.96588 D12 0.07923 -0.00398 -0.00870 0.00000 -0.00874 0.07049 D13 -0.02429 -0.00096 0.01990 0.00000 0.01999 -0.00430 D14 -3.12612 -0.00264 0.00719 0.00000 0.00730 -3.11882 D15 -2.66996 0.00484 0.01183 0.00000 0.01180 -2.65816 D16 0.51139 0.00317 -0.00088 0.00000 -0.00089 0.51050 D17 2.35608 0.00328 -0.05063 0.00000 -0.05083 2.30525 D18 -0.74574 0.00161 -0.06334 0.00000 -0.06352 -0.80927 D19 0.10512 -0.00058 0.00281 0.00000 0.00297 0.10809 D20 2.10797 0.00299 0.03587 0.00000 0.03609 2.14406 D21 -2.08317 0.00186 -0.00875 0.00000 -0.00854 -2.09172 D22 -2.13090 0.00819 0.01311 0.00000 0.01275 -2.11814 D23 1.86509 0.00446 0.08787 0.00000 0.08792 1.95300 D24 0.52470 0.00011 0.02143 0.00000 0.02124 0.54594 D25 0.03968 0.00047 -0.02007 0.00000 -0.02016 0.01952 D26 -3.13452 0.00180 -0.00961 0.00000 -0.00970 3.13897 D27 -1.58138 0.00108 -0.02767 0.00000 -0.02719 -1.60858 D28 3.07364 -0.00421 0.00087 0.00000 0.00096 3.07459 D29 0.51500 -0.00760 -0.01567 0.00000 -0.01571 0.49928 D30 1.43751 -0.00492 0.06448 0.00000 0.06400 1.50152 D31 -1.79918 -0.00376 0.03871 0.00000 0.03890 -1.76028 D32 0.20952 -0.00586 0.03408 0.00000 0.03426 0.24378 D33 2.37608 -0.00472 0.03807 0.00000 0.03838 2.41446 D34 -0.33018 0.00319 0.00975 0.00000 0.00987 -0.32031 D35 1.67852 0.00109 0.00512 0.00000 0.00523 1.68375 D36 -2.43810 0.00223 0.00911 0.00000 0.00935 -2.42876 D37 -3.09475 0.00312 -0.00848 0.00000 -0.00834 -3.10309 D38 -1.08605 0.00102 -0.01310 0.00000 -0.01298 -1.09902 D39 1.08052 0.00216 -0.00912 0.00000 -0.00886 1.07166 D40 1.46410 0.00090 -0.05305 0.00000 -0.05331 1.41078 D41 -2.81039 -0.00120 -0.05768 0.00000 -0.05795 -2.86834 D42 -0.64382 -0.00006 -0.05370 0.00000 -0.05384 -0.69766 D43 -1.92511 0.00215 -0.00272 0.00000 -0.00304 -1.92815 D44 -0.08926 0.00457 0.03562 0.00000 0.03582 -0.05343 D45 -2.72734 0.00515 0.01627 0.00000 0.01641 -2.71093 D46 1.99014 -0.00213 0.01388 0.00000 0.01402 2.00416 D47 -2.38812 0.00314 -0.04848 0.00000 -0.04832 -2.43644 D48 -0.22431 0.00466 -0.04336 0.00000 -0.04318 -0.26750 D49 1.79016 0.00265 -0.04831 0.00000 -0.04814 1.74201 D50 0.62890 -0.00193 0.04535 0.00000 0.04558 0.67449 D51 2.79271 -0.00042 0.05047 0.00000 0.05072 2.84343 D52 -1.47601 -0.00243 0.04552 0.00000 0.04576 -1.43024 D53 2.41709 -0.00213 -0.00269 0.00000 -0.00295 2.41414 D54 -1.70229 -0.00062 0.00243 0.00000 0.00219 -1.70010 D55 0.31218 -0.00263 -0.00252 0.00000 -0.00277 0.30941 D56 -1.59407 -0.00015 0.01361 0.00000 0.01330 -1.58077 D57 0.56973 0.00136 0.01873 0.00000 0.01844 0.58818 D58 2.58420 -0.00065 0.01378 0.00000 0.01348 2.59769 D59 0.06188 0.00110 0.00769 0.00000 0.00775 0.06963 D60 -2.12508 0.00184 0.02220 0.00000 0.02216 -2.10292 D61 2.18432 -0.00097 -0.00205 0.00000 -0.00207 2.18225 D62 -2.04831 0.00089 0.00094 0.00000 0.00103 -2.04728 D63 2.04792 0.00163 0.01545 0.00000 0.01544 2.06336 D64 0.07413 -0.00118 -0.00880 0.00000 -0.00879 0.06534 D65 2.23732 -0.00015 -0.01096 0.00000 -0.01084 2.22648 D66 0.05036 0.00059 0.00355 0.00000 0.00357 0.05393 D67 -1.92343 -0.00222 -0.02070 0.00000 -0.02067 -1.94410 D68 -0.29091 0.00398 -0.00177 0.00000 -0.00162 -0.29253 D69 1.72456 -0.00057 -0.01221 0.00000 -0.01212 1.71245 D70 -2.38518 0.00276 -0.01067 0.00000 -0.01059 -2.39576 D71 -1.92429 0.00357 0.06111 0.00000 0.06091 -1.86337 D72 0.09118 -0.00098 0.05067 0.00000 0.05042 0.14160 D73 2.26463 0.00235 0.05221 0.00000 0.05195 2.31658 D74 1.55574 0.00130 -0.05175 0.00000 -0.05173 1.50401 D75 -2.71197 -0.00325 -0.06219 0.00000 -0.06223 -2.77420 D76 -0.53853 0.00009 -0.06065 0.00000 -0.06069 -0.59922 D77 2.35971 -0.00151 0.00688 0.00000 0.00671 2.36642 D78 -1.75337 0.00217 0.01374 0.00000 0.01373 -1.73964 D79 0.25835 -0.00303 0.00309 0.00000 0.00299 0.26134 D80 -2.28754 -0.00359 -0.05676 0.00000 -0.05694 -2.34448 D81 -0.11743 0.00009 -0.04989 0.00000 -0.04992 -0.16736 D82 1.89429 -0.00511 -0.06055 0.00000 -0.06066 1.83363 D83 0.51973 0.00056 0.05757 0.00000 0.05754 0.57727 D84 2.68983 0.00424 0.06444 0.00000 0.06457 2.75440 D85 -1.58163 -0.00096 0.05378 0.00000 0.05383 -1.52781 D86 -0.03158 0.00032 0.00230 0.00000 0.00221 -0.02936 D87 -2.20011 0.00034 0.01640 0.00000 0.01632 -2.18379 D88 2.08160 -0.00079 0.00198 0.00000 0.00194 2.08354 D89 -2.14509 0.00178 0.00745 0.00000 0.00738 -2.13771 D90 1.96956 0.00180 0.02155 0.00000 0.02149 1.99105 D91 -0.03191 0.00068 0.00713 0.00000 0.00711 -0.02480 D92 2.15527 -0.00026 -0.01484 0.00000 -0.01488 2.14039 D93 -0.01327 -0.00024 -0.00074 0.00000 -0.00077 -0.01404 D94 -2.01474 -0.00137 -0.01516 0.00000 -0.01515 -2.02989 Item Value Threshold Converged? Maximum Force 0.103845 0.000450 NO RMS Force 0.013950 0.000300 NO Maximum Displacement 0.303224 0.001800 NO RMS Displacement 0.054976 0.001200 NO Predicted change in Energy=-3.496463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470239 -1.138518 0.261689 2 6 0 0.187128 -0.704166 0.905031 3 6 0 0.175352 0.717953 0.889753 4 6 0 1.481255 1.139163 0.241399 5 8 0 2.225079 0.004822 -0.101222 6 1 0 -0.124343 -1.253403 1.812743 7 1 0 -0.540492 2.323393 0.240995 8 8 0 1.983236 2.225565 0.001048 9 8 0 1.995409 -2.216104 0.026776 10 6 0 -1.127756 1.409155 -0.129511 11 6 0 -0.755638 0.758160 -1.463533 12 1 0 -1.800783 2.278520 -0.594684 13 1 0 -0.089213 1.240266 1.837180 14 1 0 -1.488167 1.104984 -2.243470 15 1 0 0.249044 1.148145 -1.783446 16 6 0 -1.216292 -1.435103 -0.198703 17 1 0 -1.912087 -2.250628 -0.692750 18 1 0 -0.611790 -2.302644 0.206467 19 6 0 -2.293623 -0.750359 0.641675 20 1 0 -3.296591 -1.059979 0.235118 21 1 0 -2.246181 -1.145834 1.691773 22 6 0 -2.265957 0.757400 0.665923 23 1 0 -2.219485 1.126617 1.724697 24 1 0 -3.243872 1.120136 0.246635 25 6 0 -0.755009 -0.748783 -1.482385 26 1 0 0.268016 -1.125581 -1.757775 27 1 0 -1.435687 -1.074364 -2.318340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499641 0.000000 3 C 2.348975 1.422250 0.000000 4 C 2.277798 2.347985 1.517618 0.000000 5 O 1.417292 2.380851 2.385785 1.399068 0.000000 6 H 2.227477 1.105720 2.197265 3.281987 3.281185 7 H 4.003536 3.183785 1.873701 2.343045 3.625088 8 O 3.412939 3.553380 2.516175 1.220665 2.236212 9 O 1.221548 2.515386 3.558937 3.401211 2.236436 10 C 3.659680 2.695427 1.792972 2.649039 3.635169 11 C 3.395336 2.938928 2.531070 2.838247 3.362749 12 H 4.807194 3.885531 2.923018 3.573366 4.649814 13 H 3.251565 2.173956 1.113743 2.241230 3.261851 14 H 4.478983 3.999087 3.568498 3.872106 4.425808 15 H 3.301928 3.265394 2.708595 2.370321 2.835803 16 C 2.741783 1.929271 2.785150 3.754636 3.731745 17 H 3.686173 3.057965 3.959064 4.886521 4.749010 18 H 2.386019 1.918696 3.195384 4.028411 3.669728 19 C 3.802856 2.495119 2.883283 4.240309 4.641214 20 H 4.767551 3.565345 3.955247 5.259665 5.633450 21 H 3.982081 2.595193 3.159234 4.606362 4.952878 22 C 4.209166 2.865480 2.451866 3.790457 4.617823 23 H 4.570043 3.132955 2.568926 3.986954 4.934222 24 H 5.227293 3.941234 3.502349 4.725168 5.592348 25 C 2.854018 2.566976 2.940055 3.396564 3.369934 26 H 2.350264 2.697159 3.227477 3.255412 2.802155 27 H 3.886525 3.627768 4.012445 4.467719 4.413781 6 7 8 9 10 6 H 0.000000 7 H 3.929000 0.000000 8 O 4.452791 2.536996 0.000000 9 O 2.934249 5.204202 4.441760 0.000000 10 C 3.445055 1.148035 3.218981 4.787598 0.000000 11 C 3.896011 2.324147 3.435070 4.316888 1.530321 12 H 4.591366 1.512848 3.830993 5.915989 1.193795 13 H 2.494037 1.981066 2.938918 4.423766 2.230463 14 H 4.886192 2.924923 4.283013 5.321554 2.165927 15 H 4.340441 2.470412 2.711581 4.200579 2.167765 16 C 2.295928 3.843999 4.865940 3.312979 2.846477 17 H 3.235426 4.865678 5.974211 3.973340 3.785027 18 H 1.979554 4.626715 5.223125 2.614817 3.762520 19 C 2.515995 3.561175 5.249576 4.574091 2.572445 20 H 3.548164 4.363865 6.223034 5.420820 3.306573 21 H 2.128004 4.129125 5.666820 4.680681 3.331054 22 C 3.153576 2.368571 4.544580 5.235406 1.533950 23 H 3.172045 2.540209 4.673491 5.641103 2.170204 24 H 4.221119 2.959075 5.348359 6.215215 2.168632 25 C 3.392675 3.529068 4.306426 3.463437 2.574084 26 H 3.594284 4.067454 4.155191 2.712517 3.320288 27 H 4.337917 4.346990 5.287545 4.309937 3.324705 11 12 13 14 15 11 C 0.000000 12 H 2.039294 0.000000 13 H 3.401655 3.149826 0.000000 14 H 1.124805 2.047782 4.315910 0.000000 15 H 1.124197 2.625394 3.637559 1.797606 0.000000 16 C 2.573402 3.780135 3.545804 3.272159 3.366272 17 H 3.314255 4.531576 4.680786 3.720829 4.172741 18 H 3.489715 4.800271 3.935038 4.287441 4.075382 19 C 3.012130 3.308410 3.201756 3.523509 3.993831 20 H 3.556330 3.751211 4.259695 3.755111 4.639174 21 H 3.975282 4.141553 3.219802 4.596401 4.854445 22 C 2.610680 2.029611 2.518574 3.031558 3.532325 23 H 3.527523 2.623303 2.136264 4.035052 4.289658 24 H 3.040890 2.032775 3.534987 3.046860 4.040108 25 C 1.507061 3.323585 3.926718 2.133828 2.167279 26 H 2.164007 4.149772 4.318396 2.880190 2.273950 27 H 2.133379 3.787626 4.943567 2.181265 2.839715 16 17 18 19 20 16 C 0.000000 17 H 1.180379 0.000000 18 H 1.132348 1.581792 0.000000 19 C 1.528317 2.043788 2.329712 0.000000 20 H 2.157906 2.048276 2.958579 1.125654 0.000000 21 H 2.172152 2.649177 2.493105 1.123101 1.797936 22 C 2.580009 3.319556 3.508738 1.508208 2.133229 23 H 3.356824 4.164652 4.080384 2.168287 2.856607 24 H 3.292211 3.744082 4.317973 2.134896 2.180783 25 C 1.526976 2.053750 2.299394 2.622779 3.083228 26 H 2.174783 2.674483 2.453117 3.529893 4.084403 27 H 2.161279 2.062304 2.926111 3.098826 3.159639 21 22 23 24 25 21 H 0.000000 22 C 2.162189 0.000000 23 H 2.272846 1.122266 0.000000 24 H 2.866781 1.124143 1.798354 0.000000 25 C 3.529379 3.027669 3.993393 3.560451 0.000000 26 H 4.268603 3.980069 4.836079 4.625393 1.124454 27 H 4.091823 3.598686 4.669561 3.829421 1.126121 26 27 26 H 0.000000 27 H 1.794286 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450261 1.160586 -0.257589 2 6 0 0.177323 0.705624 -0.906866 3 6 0 0.185319 -0.716444 -0.885571 4 6 0 1.492967 -1.116613 -0.227479 5 8 0 2.218753 0.029454 0.114804 6 1 0 -0.136203 1.246635 -1.818801 7 1 0 -0.512004 -2.329008 -0.234315 8 8 0 2.008588 -2.194865 0.020573 9 8 0 1.958873 2.246392 -0.024099 10 6 0 -1.114248 -1.421532 0.128690 11 6 0 -0.759469 -0.759800 1.462154 12 1 0 -1.777914 -2.298270 0.593476 13 1 0 -0.066095 -1.246380 -1.832346 14 1 0 -1.491863 -1.113565 2.239094 15 1 0 0.248577 -1.134341 1.789845 16 6 0 -1.242930 1.421474 0.185163 17 1 0 -1.953073 2.229248 0.671467 18 1 0 -0.648126 2.295682 -0.220030 19 6 0 -2.305404 0.718200 -0.658820 20 1 0 -3.315079 1.015457 -0.259707 21 1 0 -2.257035 1.109890 -1.710293 22 6 0 -2.256531 -0.789113 -0.676443 23 1 0 -2.198397 -1.162083 -1.733323 24 1 0 -3.231843 -1.163736 -0.261567 25 6 0 -0.780006 0.747070 1.474556 26 1 0 0.235943 1.139300 1.754554 27 1 0 -1.470292 1.066598 2.304950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1876718 0.8617653 0.6453766 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.9637671143 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = 0.684954112965E-01 A.U. after 15 cycles Convg = 0.8692D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004107655 0.002715541 -0.000710073 2 6 0.073757696 0.048194395 0.051321199 3 6 0.060907722 -0.043090108 0.046077870 4 6 -0.004062246 -0.005183582 0.000055714 5 8 -0.004048814 -0.001590368 0.001489454 6 1 -0.002407924 0.000310485 -0.003903557 7 1 0.002930388 -0.002281678 0.001874297 8 8 0.000204104 0.000582161 0.000506299 9 8 -0.001486353 0.003598332 0.001241118 10 6 -0.061896883 0.033912467 -0.049262799 11 6 0.002043024 0.000737731 0.002660530 12 1 0.000041436 -0.000636067 -0.000111072 13 1 -0.000452198 0.000078334 -0.003016371 14 1 -0.000005074 0.000762469 0.000112020 15 1 -0.000185340 -0.000215416 -0.000436054 16 6 -0.073732573 -0.042184195 -0.058979365 17 1 0.000164510 0.001789767 -0.000259450 18 1 0.004193338 0.004152730 0.002554935 19 6 0.004622945 -0.000794861 0.000991884 20 1 0.000054025 -0.000393450 0.000436478 21 1 -0.000047637 -0.000295153 -0.000430806 22 6 0.002688204 0.000596697 0.001344084 23 1 -0.000621361 -0.000080663 0.000313398 24 1 -0.000142293 0.000823447 -0.000038169 25 6 0.001662358 -0.000852208 0.005416346 26 1 -0.000524549 -0.000231793 0.000379010 27 1 0.000451152 -0.000425015 0.000373078 ------------------------------------------------------------------- Cartesian Forces: Max 0.073757696 RMS 0.021218791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.086514193 RMS 0.007903257 Search for a local minimum. Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03656 -0.02265 0.00453 0.00517 0.00788 Eigenvalues --- 0.00936 0.01012 0.01114 0.01234 0.01436 Eigenvalues --- 0.01707 0.02180 0.02390 0.02620 0.02819 Eigenvalues --- 0.03118 0.03576 0.04297 0.04420 0.04491 Eigenvalues --- 0.04917 0.04995 0.05081 0.05142 0.05910 Eigenvalues --- 0.06266 0.06735 0.07330 0.07844 0.08393 Eigenvalues --- 0.08484 0.08954 0.08994 0.09133 0.09795 Eigenvalues --- 0.10483 0.11563 0.11749 0.12346 0.14567 Eigenvalues --- 0.15508 0.18059 0.19280 0.20743 0.21816 Eigenvalues --- 0.23091 0.24493 0.24859 0.24954 0.25006 Eigenvalues --- 0.25300 0.26475 0.27296 0.27785 0.28134 Eigenvalues --- 0.29162 0.30106 0.30267 0.31044 0.31046 Eigenvalues --- 0.31097 0.31127 0.31198 0.31206 0.31259 Eigenvalues --- 0.31353 0.31431 0.32067 0.32623 0.34709 Eigenvalues --- 0.41983 0.44036 0.62616 0.94778 0.95677 RFO step: Lambda=-9.96256030D-02 EMin=-3.65612662D-02 Quartic linear search produced a step of -0.00138. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.04608871 RMS(Int)= 0.00686439 Iteration 2 RMS(Cart)= 0.01269772 RMS(Int)= 0.00073360 Iteration 3 RMS(Cart)= 0.00006440 RMS(Int)= 0.00073233 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83391 -0.00795 -0.00004 0.00409 0.00383 2.83774 R2 2.67829 -0.00630 -0.00002 -0.00155 -0.00211 2.67618 R3 2.30839 -0.00405 0.00000 -0.00086 -0.00086 2.30753 R4 2.68766 -0.01633 -0.00005 -0.05727 -0.05648 2.63119 R5 2.08951 -0.00268 -0.00001 -0.00131 -0.00132 2.08819 R6 3.64579 0.08651 0.00002 0.19729 0.19851 3.84430 R7 2.86788 -0.00505 -0.00002 -0.02494 -0.02449 2.84340 R8 3.54078 0.01689 -0.00001 0.16534 0.16685 3.70763 R9 3.38823 0.04384 -0.00004 0.33082 0.32871 3.71694 R10 2.10467 -0.01113 -0.00002 -0.02921 -0.02937 2.07530 R11 2.64386 -0.00417 0.00000 0.00311 0.00298 2.64684 R12 2.30672 0.00050 0.00000 -0.00190 -0.00189 2.30483 R13 2.16947 -0.00160 0.00002 -0.02983 -0.03108 2.13839 R14 2.89189 -0.00128 0.00000 -0.02729 -0.02735 2.86454 R15 2.25595 -0.00044 0.00001 -0.00800 -0.00800 2.24795 R16 4.21497 0.01657 -0.00001 0.17797 0.17838 4.39335 R17 2.89875 0.00018 0.00001 -0.03276 -0.03292 2.86583 R18 2.12557 0.00016 0.00000 -0.00070 -0.00070 2.12487 R19 2.12442 -0.00012 0.00000 0.00137 0.00137 2.12579 R20 2.84793 0.00265 0.00001 0.01433 0.01407 2.86200 R21 2.23059 -0.00122 0.00002 -0.01237 -0.01235 2.21824 R22 2.13983 -0.00003 0.00000 -0.00506 -0.00506 2.13477 R23 2.88810 -0.00140 -0.00001 -0.00608 -0.00609 2.88201 R24 2.88557 -0.00389 -0.00002 -0.01086 -0.01108 2.87449 R25 2.12718 -0.00010 0.00000 0.00106 0.00105 2.12823 R26 2.12235 -0.00030 0.00000 0.00283 0.00283 2.12518 R27 2.85010 0.00380 0.00002 0.02117 0.02101 2.87111 R28 2.12078 0.00024 0.00000 0.00136 0.00136 2.12213 R29 2.12432 0.00040 0.00000 -0.00084 -0.00084 2.12348 R30 2.12491 -0.00049 0.00000 0.00239 0.00239 2.12730 R31 2.12806 -0.00043 0.00000 0.00103 0.00103 2.12909 A1 1.90910 -0.00010 0.00000 -0.00379 -0.00407 1.90503 A2 2.35442 0.00006 -0.00001 0.00279 0.00290 2.35731 A3 2.01908 0.00004 0.00001 0.00127 0.00141 2.02049 A4 1.86720 0.00329 0.00002 -0.00177 -0.00102 1.86618 A5 2.03680 -0.00058 -0.00002 0.00966 0.00924 2.04605 A6 2.09805 -0.00061 -0.00002 -0.00716 -0.00745 2.09060 A7 1.84937 -0.00075 0.00000 0.02045 0.01893 1.86830 A8 2.61323 -0.00058 0.00000 -0.06426 -0.06408 2.54914 A9 2.05077 0.00236 -0.00001 0.02866 0.02454 2.07531 A10 1.51378 0.00184 0.00001 -0.00056 -0.00015 1.51363 A11 2.02380 0.00146 -0.00001 0.06039 0.05731 2.08111 A12 1.37144 -0.00395 0.00001 -0.02978 -0.03038 1.34106 A13 1.91461 0.00052 0.00000 -0.00629 -0.00554 1.90907 A14 2.32541 -0.00062 0.00000 0.00546 0.00506 2.33047 A15 2.04288 0.00011 0.00000 0.00107 0.00067 2.04355 A16 1.88410 -0.00297 -0.00001 -0.00870 -0.00899 1.87510 A17 1.18623 0.01458 -0.00001 0.09762 0.09658 1.28281 A18 2.08945 0.00178 0.00001 -0.02005 -0.02290 2.06654 A19 1.40424 0.00295 -0.00001 0.04214 0.04283 1.44707 A20 1.09004 -0.00550 0.00001 -0.03786 -0.03858 1.05146 A21 2.15384 -0.00066 0.00001 0.00662 0.00400 2.15785 A22 1.67820 0.00067 -0.00001 0.02801 0.02798 1.70619 A23 2.24363 0.00025 0.00000 -0.04918 -0.04975 2.19388 A24 2.03949 -0.00121 -0.00002 0.01025 0.00939 2.04888 A25 2.29324 -0.00166 0.00000 0.00996 0.01006 2.30330 A26 1.66409 -0.00032 -0.00001 0.03152 0.03114 1.69522 A27 1.42638 0.00235 0.00002 -0.00563 -0.00556 1.42083 A28 1.89117 -0.00021 0.00000 -0.00653 -0.00632 1.88485 A29 1.89421 -0.00020 -0.00001 -0.00534 -0.00543 1.88879 A30 2.02236 0.00051 0.00000 0.01834 0.01816 2.04052 A31 1.85223 -0.00006 0.00000 0.00345 0.00338 1.85561 A32 1.87540 -0.00010 0.00000 -0.00694 -0.00686 1.86854 A33 1.92084 0.00002 0.00001 -0.00406 -0.00400 1.91684 A34 0.92234 0.01341 -0.00001 0.08261 0.08154 1.00388 A35 1.50587 0.00152 -0.00002 -0.02422 -0.02421 1.48166 A36 1.69529 0.00086 -0.00001 0.00809 0.00807 1.70337 A37 1.70797 0.00049 -0.00001 0.00623 0.00623 1.71420 A38 2.12096 0.00037 0.00001 0.00982 0.00998 2.13094 A39 2.07589 -0.00037 0.00001 0.00478 0.00493 2.08081 A40 2.06443 -0.00064 -0.00001 -0.01205 -0.01238 2.05205 A41 1.88205 -0.00061 0.00000 -0.00181 -0.00151 1.88054 A42 1.90348 -0.00022 -0.00001 -0.00480 -0.00498 1.89850 A43 2.03065 0.00089 0.00000 0.01674 0.01648 2.04713 A44 1.85301 -0.00008 0.00000 -0.00084 -0.00088 1.85212 A45 1.87248 -0.00005 0.00000 -0.01438 -0.01421 1.85827 A46 1.91369 -0.00001 0.00000 0.00343 0.00340 1.91709 A47 2.01533 0.00002 0.00000 0.00949 0.00904 2.02437 A48 1.89516 0.00014 -0.00001 0.00695 0.00724 1.90240 A49 1.89122 -0.00015 0.00000 -0.00838 -0.00841 1.88281 A50 1.92284 0.00000 0.00001 -0.00258 -0.00304 1.91981 A51 1.87615 0.00016 0.00000 -0.00580 -0.00513 1.87102 A52 1.85641 -0.00020 0.00000 -0.00076 -0.00082 1.85559 A53 2.02504 0.00150 0.00001 0.01057 0.01024 2.03528 A54 1.91613 -0.00025 0.00000 0.00726 0.00727 1.92340 A55 1.87353 -0.00001 0.00000 -0.01404 -0.01382 1.85971 A56 1.90722 -0.00038 -0.00001 -0.00648 -0.00632 1.90090 A57 1.88758 -0.00111 -0.00001 -0.00046 -0.00048 1.88710 A58 1.84547 0.00013 0.00000 0.00228 0.00225 1.84772 D1 0.02432 0.00062 0.00000 -0.01226 -0.01225 0.01207 D2 -2.38327 -0.00145 0.00002 -0.00930 -0.00925 -2.39252 D3 3.12617 0.00041 0.00000 -0.00326 -0.00332 3.12285 D4 0.71857 -0.00166 0.00002 -0.00030 -0.00032 0.71825 D5 -0.02700 -0.00065 0.00000 -0.00866 -0.00882 -0.03583 D6 -3.13736 -0.00049 0.00001 -0.01580 -0.01590 3.12993 D7 -0.01180 -0.00024 0.00000 0.02638 0.02685 0.01504 D8 1.94060 0.00180 0.00001 0.00126 0.00120 1.94180 D9 -2.30622 -0.00357 0.00002 -0.10208 -0.10201 -2.40823 D10 2.36490 0.00202 -0.00003 0.03190 0.03227 2.39717 D11 -1.96588 0.00407 -0.00001 0.00678 0.00663 -1.95925 D12 0.07049 -0.00131 0.00000 -0.09656 -0.09658 -0.02609 D13 -0.00430 -0.00020 0.00001 -0.03316 -0.03378 -0.03808 D14 -3.11882 -0.00072 0.00000 -0.04449 -0.04528 3.11909 D15 -2.65816 -0.00017 0.00000 0.03060 0.03032 -2.62784 D16 0.51050 -0.00068 0.00000 0.01928 0.01882 0.52932 D17 2.30525 0.00360 -0.00002 0.07555 0.07711 2.38236 D18 -0.80927 0.00308 -0.00002 0.06423 0.06561 -0.74366 D19 0.10809 0.00178 0.00000 -0.05516 -0.05465 0.05344 D20 2.14406 0.00320 0.00001 -0.06365 -0.06333 2.08073 D21 -2.09172 0.00490 0.00000 0.00396 0.00204 -2.08967 D22 -2.11814 -0.00139 0.00001 0.04030 0.04363 -2.07451 D23 1.95300 -0.00410 0.00003 -0.08020 -0.08055 1.87245 D24 0.54594 -0.00372 0.00001 -0.04665 -0.04481 0.50113 D25 0.01952 0.00054 -0.00001 0.02557 0.02566 0.04518 D26 3.13897 0.00095 0.00000 0.03494 0.03513 -3.10909 D27 -1.60858 -0.00025 -0.00001 0.04430 0.04349 -1.56509 D28 3.07459 -0.00243 0.00000 -0.01513 -0.01479 3.05981 D29 0.49928 -0.00237 -0.00001 -0.02187 -0.02120 0.47809 D30 1.50152 -0.00409 0.00002 -0.07993 -0.08003 1.42149 D31 -1.76028 -0.00291 0.00001 -0.06528 -0.06473 -1.82501 D32 0.24378 -0.00320 0.00001 -0.06742 -0.06683 0.17695 D33 2.41446 -0.00297 0.00001 -0.06366 -0.06319 2.35127 D34 -0.32031 0.00092 0.00000 -0.00168 -0.00188 -0.32219 D35 1.68375 0.00064 0.00000 -0.00382 -0.00398 1.67977 D36 -2.42876 0.00087 0.00000 -0.00006 -0.00034 -2.42910 D37 -3.10309 0.00314 0.00000 0.01892 0.01846 -3.08463 D38 -1.09902 0.00286 0.00000 0.01679 0.01636 -1.08266 D39 1.07166 0.00308 0.00000 0.02054 0.02000 1.09166 D40 1.41078 0.00068 -0.00002 0.05098 0.05109 1.46187 D41 -2.86834 0.00039 -0.00002 0.04884 0.04899 -2.81935 D42 -0.69766 0.00062 -0.00002 0.05260 0.05263 -0.64503 D43 -1.92815 0.00390 0.00000 -0.00700 -0.00726 -1.93540 D44 -0.05343 0.00246 0.00001 -0.04415 -0.04408 -0.09751 D45 -2.71093 0.00477 0.00001 -0.01223 -0.01232 -2.72325 D46 2.00416 0.00289 0.00000 -0.04808 -0.04792 1.95623 D47 -2.43644 0.00275 -0.00002 0.06161 0.06303 -2.37341 D48 -0.26750 0.00288 -0.00002 0.07072 0.07163 -0.19587 D49 1.74201 0.00264 -0.00002 0.06905 0.06998 1.81199 D50 0.67449 -0.00094 0.00002 -0.05983 -0.05987 0.61461 D51 2.84343 -0.00081 0.00002 -0.05072 -0.05127 2.79216 D52 -1.43024 -0.00105 0.00002 -0.05239 -0.05292 -1.48316 D53 2.41414 -0.00057 0.00000 -0.00948 -0.00895 2.40519 D54 -1.70010 -0.00044 0.00000 -0.00036 -0.00035 -1.70045 D55 0.30941 -0.00068 0.00000 -0.00203 -0.00200 0.30741 D56 -1.58077 -0.00221 0.00001 -0.00291 -0.00202 -1.58278 D57 0.58818 -0.00209 0.00001 0.00620 0.00658 0.59476 D58 2.59769 -0.00232 0.00001 0.00453 0.00494 2.60262 D59 0.06963 0.00065 0.00000 -0.01066 -0.01034 0.05929 D60 -2.10292 0.00022 0.00001 -0.01613 -0.01594 -2.11886 D61 2.18225 0.00020 0.00000 -0.01494 -0.01478 2.16746 D62 -2.04728 0.00066 0.00000 -0.00909 -0.00892 -2.05620 D63 2.06336 0.00023 0.00001 -0.01457 -0.01452 2.04884 D64 0.06534 0.00021 0.00000 -0.01338 -0.01336 0.05197 D65 2.22648 0.00078 0.00000 -0.00725 -0.00712 2.21936 D66 0.05393 0.00035 0.00000 -0.01272 -0.01272 0.04121 D67 -1.94410 0.00033 -0.00001 -0.01153 -0.01156 -1.95566 D68 -0.29253 0.00071 0.00000 0.01218 0.01224 -0.28029 D69 1.71245 0.00018 0.00000 0.00777 0.00786 1.72031 D70 -2.39576 0.00066 0.00000 0.02112 0.02095 -2.37482 D71 -1.86337 -0.00165 0.00002 0.03456 0.03467 -1.82871 D72 0.14160 -0.00218 0.00002 0.03015 0.03029 0.17189 D73 2.31658 -0.00170 0.00002 0.04350 0.04337 2.35995 D74 1.50401 0.00162 -0.00002 0.02110 0.02093 1.52494 D75 -2.77420 0.00109 -0.00002 0.01668 0.01655 -2.75765 D76 -0.59922 0.00157 -0.00002 0.03003 0.02963 -0.56959 D77 2.36642 -0.00038 0.00000 -0.02615 -0.02611 2.34031 D78 -1.73964 0.00010 0.00000 -0.01370 -0.01373 -1.75336 D79 0.26134 -0.00053 0.00000 -0.01463 -0.01461 0.24673 D80 -2.34448 0.00158 -0.00002 -0.04991 -0.04988 -2.39437 D81 -0.16736 0.00207 -0.00002 -0.03746 -0.03750 -0.20485 D82 1.83363 0.00143 -0.00002 -0.03840 -0.03838 1.79524 D83 0.57727 -0.00151 0.00002 -0.03605 -0.03580 0.54147 D84 2.75440 -0.00102 0.00002 -0.02360 -0.02341 2.73098 D85 -1.52781 -0.00165 0.00002 -0.02454 -0.02430 -1.55210 D86 -0.02936 -0.00043 0.00000 0.02003 0.02020 -0.00916 D87 -2.18379 -0.00063 0.00001 0.00565 0.00605 -2.17774 D88 2.08354 -0.00049 0.00000 0.01114 0.01144 2.09498 D89 -2.13771 -0.00018 0.00000 0.02233 0.02231 -2.11540 D90 1.99105 -0.00038 0.00001 0.00795 0.00815 1.99920 D91 -0.02480 -0.00024 0.00000 0.01344 0.01354 -0.01126 D92 2.14039 -0.00005 -0.00001 0.02931 0.02924 2.16963 D93 -0.01404 -0.00026 0.00000 0.01493 0.01509 0.00105 D94 -2.02989 -0.00011 -0.00001 0.02042 0.02047 -2.00942 Item Value Threshold Converged? Maximum Force 0.086514 0.000450 NO RMS Force 0.007903 0.000300 NO Maximum Displacement 0.259473 0.001800 NO RMS Displacement 0.049297 0.001200 NO Predicted change in Energy=-4.911485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459742 -1.173879 0.318715 2 6 0 0.219339 -0.691298 1.014069 3 6 0 0.243524 0.700059 0.966938 4 6 0 1.490007 1.094559 0.222189 5 8 0 2.211995 -0.056392 -0.118192 6 1 0 -0.067496 -1.203883 1.950050 7 1 0 -0.578698 2.317895 0.221300 8 8 0 1.967232 2.167369 -0.107827 9 8 0 1.949362 -2.267715 0.084501 10 6 0 -1.188774 1.443426 -0.157649 11 6 0 -0.780579 0.791624 -1.463913 12 1 0 -1.869062 2.305858 -0.614243 13 1 0 -0.049139 1.266666 1.861004 14 1 0 -1.505230 1.121331 -2.257969 15 1 0 0.223611 1.201259 -1.762659 16 6 0 -1.204331 -1.438743 -0.232097 17 1 0 -1.895594 -2.242214 -0.736570 18 1 0 -0.615181 -2.327202 0.141662 19 6 0 -2.272509 -0.759088 0.618182 20 1 0 -3.278498 -1.068243 0.217231 21 1 0 -2.215083 -1.166143 1.664953 22 6 0 -2.271602 0.759800 0.654756 23 1 0 -2.212756 1.118314 1.717348 24 1 0 -3.266625 1.102295 0.260651 25 6 0 -0.747346 -0.722223 -1.493662 26 1 0 0.283803 -1.083176 -1.765115 27 1 0 -1.418323 -1.041445 -2.340573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501666 0.000000 3 C 2.326160 1.392365 0.000000 4 C 2.270692 2.330441 1.504660 0.000000 5 O 1.416174 2.378192 2.371625 1.400648 0.000000 6 H 2.234862 1.105024 2.165234 3.270192 3.284881 7 H 4.044405 3.212567 1.961993 2.403350 3.679736 8 O 3.406380 3.533520 2.505852 1.219663 2.237215 9 O 1.221090 2.518366 3.535005 3.396300 2.236070 10 C 3.753910 2.812962 1.966918 2.727975 3.717020 11 C 3.472751 3.056025 2.639357 2.844340 3.389040 12 H 4.905091 3.999471 3.088971 3.667452 4.741447 13 H 3.257550 2.150116 1.098202 2.254840 3.283356 14 H 4.549544 4.118981 3.692647 3.888875 4.447858 15 H 3.391374 3.360359 2.775301 2.356855 2.870476 16 C 2.733283 2.034316 2.847533 3.726051 3.687161 17 H 3.676037 3.153256 4.016807 4.849286 4.693879 18 H 2.380506 2.033150 3.253115 4.018301 3.635523 19 C 3.767152 2.524011 2.929362 4.212997 4.598566 20 H 4.740504 3.607202 4.011681 5.236065 5.593020 21 H 3.913663 2.564282 3.164598 4.573842 4.900018 22 C 4.216037 2.905096 2.535130 3.801168 4.622365 23 H 4.549457 3.111974 2.602184 3.993309 4.932298 24 H 5.246226 3.992062 3.603024 4.756793 5.612607 25 C 2.891356 2.687778 3.009861 3.354190 3.330608 26 H 2.394453 2.807416 3.262769 3.185409 2.735793 27 H 3.920792 3.749422 4.090745 4.425906 4.369041 6 7 8 9 10 6 H 0.000000 7 H 3.956365 0.000000 8 O 4.443008 2.571526 0.000000 9 O 2.946137 5.238093 4.439288 0.000000 10 C 3.564815 1.131588 3.238356 4.866117 0.000000 11 C 4.018169 2.282586 3.358885 4.382889 1.515847 12 H 4.705266 1.537308 3.872052 5.998848 1.189563 13 H 2.472221 2.018451 2.958600 4.431908 2.324860 14 H 5.018080 2.904652 4.216076 5.376524 2.148309 15 H 4.433245 2.413849 2.590763 4.292319 2.151634 16 C 2.471703 3.835272 4.803988 3.276158 2.883172 17 H 3.411451 4.842140 5.895861 3.931729 3.797195 18 H 2.198196 4.645922 5.189631 2.565869 3.825732 19 C 2.614154 3.534732 5.202562 4.514972 2.574386 20 H 3.651245 4.330688 6.171915 5.365340 3.288763 21 H 2.166757 4.111010 5.634431 4.588452 3.344404 22 C 3.223650 2.341253 4.531060 5.225665 1.516530 23 H 3.169998 2.519384 4.680179 5.608440 2.160984 24 H 4.290333 2.950285 5.353823 6.212448 2.146814 25 C 3.543070 3.494546 4.199907 3.485882 2.582600 26 H 3.733688 4.032001 4.018280 2.756501 3.337086 27 H 4.501173 4.307357 5.171424 4.327358 3.315483 11 12 13 14 15 11 C 0.000000 12 H 2.049302 0.000000 13 H 3.437403 3.243284 0.000000 14 H 1.124434 2.058473 4.371186 0.000000 15 H 1.124920 2.630261 3.634502 1.800170 0.000000 16 C 2.582920 3.822295 3.610371 3.278518 3.369162 17 H 3.313075 4.549795 4.740150 3.712207 4.171499 18 H 3.511738 4.858894 4.023981 4.294508 4.096346 19 C 2.994275 3.327993 3.254483 3.520929 3.967616 20 H 3.539061 3.749989 4.310748 3.750378 4.619023 21 H 3.959856 4.167644 3.263174 4.596275 4.827043 22 C 2.590931 2.040268 2.579009 3.033480 3.502123 23 H 3.504037 2.639072 2.173450 4.037790 4.248906 24 H 3.041556 2.041369 3.597272 3.073487 4.035507 25 C 1.514504 3.346775 3.961938 2.134771 2.171382 26 H 2.176811 4.176707 4.333744 2.881562 2.285229 27 H 2.129646 3.793127 4.985508 2.166097 2.838953 16 17 18 19 20 16 C 0.000000 17 H 1.173842 0.000000 18 H 1.129669 1.554983 0.000000 19 C 1.525093 2.043791 2.330835 0.000000 20 H 2.154376 2.049480 2.946854 1.126211 0.000000 21 H 2.166732 2.650908 2.495628 1.124598 1.798981 22 C 2.599840 3.330054 3.540703 1.519328 2.132372 23 H 3.369836 4.173183 4.111765 2.176321 2.857829 24 H 3.309491 3.749656 4.336561 2.140290 2.171005 25 C 1.521113 2.049887 2.295149 2.605258 3.074674 26 H 2.165899 2.674145 2.447769 3.509967 4.076752 27 H 2.156226 2.059724 2.908556 3.092505 3.162804 21 22 23 24 25 21 H 0.000000 22 C 2.175534 0.000000 23 H 2.285059 1.122985 0.000000 24 H 2.867685 1.123696 1.798016 0.000000 25 C 3.511149 3.022491 3.980652 3.571169 0.000000 26 H 4.244606 3.972711 4.817355 4.635250 1.125718 27 H 4.085904 3.597856 4.665019 3.844243 1.126664 26 27 26 H 0.000000 27 H 1.797256 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506364 1.117330 -0.250206 2 6 0 0.260174 0.710430 -0.982630 3 6 0 0.229668 -0.681589 -0.988421 4 6 0 1.447137 -1.152567 -0.240123 5 8 0 2.207271 -0.044535 0.155192 6 1 0 0.009309 1.268771 -1.902629 7 1 0 -0.667098 -2.292753 -0.318065 8 8 0 1.876805 -2.254980 0.055931 9 8 0 2.033925 2.181469 0.033251 10 6 0 -1.249196 -1.409850 0.084595 11 6 0 -0.838276 -0.824244 1.421009 12 1 0 -1.970008 -2.261434 0.497263 13 1 0 -0.069513 -1.202188 -1.907941 14 1 0 -1.588507 -1.154850 2.190557 15 1 0 0.144092 -1.284015 1.719356 16 6 0 -1.154413 1.465853 0.269058 17 1 0 -1.822502 2.276332 0.793161 18 1 0 -0.525053 2.343891 -0.061260 19 6 0 -2.233535 0.861228 -0.623036 20 1 0 -3.233453 1.194400 -0.226157 21 1 0 -2.142654 1.304825 -1.652445 22 6 0 -2.290816 -0.654066 -0.717704 23 1 0 -2.227888 -0.974363 -1.792201 24 1 0 -3.304891 -0.971751 -0.352437 25 6 0 -0.746965 0.684931 1.509192 26 1 0 0.292636 0.994572 1.810182 27 1 0 -1.419341 0.998190 2.357219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1709746 0.8585130 0.6472802 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 517.6417523630 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = 0.252645830827E-01 A.U. after 14 cycles Convg = 0.7228D-08 -V/T = 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421911 -0.001429490 -0.005299795 2 6 0.071840449 0.034316825 0.051749621 3 6 0.064666817 -0.039699281 0.049563044 4 6 -0.005091513 0.001714546 -0.001795703 5 8 -0.003627065 -0.003934288 0.001597607 6 1 -0.010168141 -0.005662727 -0.011058547 7 1 0.008935049 -0.008175950 0.007722340 8 8 0.002445767 0.001618635 0.000698035 9 8 -0.001707177 0.003633227 0.001975042 10 6 -0.076739293 0.049525843 -0.060364435 11 6 0.006738222 -0.006166472 0.003685183 12 1 0.000414962 -0.003781223 0.000312112 13 1 -0.005324055 0.006951900 -0.002588771 14 1 0.000149080 0.000610107 -0.000814022 15 1 -0.000501805 -0.000997631 -0.001740366 16 6 -0.076606812 -0.039490883 -0.058640016 17 1 -0.002277806 0.000991483 -0.001433212 18 1 0.010596021 0.011855895 0.009277988 19 6 0.005923491 0.003513284 0.003948089 20 1 0.000328066 -0.000818172 0.000558082 21 1 -0.000459714 0.001151738 -0.001133738 22 6 0.007258043 -0.008391759 0.005134642 23 1 -0.000521698 -0.000955125 0.000022657 24 1 -0.001242883 0.000250954 0.000448968 25 6 0.005211406 0.003020526 0.007117387 26 1 -0.000808408 0.001486916 0.000609943 27 1 0.000990909 -0.001138879 0.000447862 ------------------------------------------------------------------- Cartesian Forces: Max 0.076739293 RMS 0.022643139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070303616 RMS 0.007594941 Search for a local minimum. Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.32D-02 DEPred=-4.91D-02 R= 8.80D-01 SS= 1.41D+00 RLast= 6.21D-01 DXNew= 8.4853D-01 1.8629D+00 Trust test= 8.80D-01 RLast= 6.21D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.007 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09572500 RMS(Int)= 0.03665686 Iteration 2 RMS(Cart)= 0.05115690 RMS(Int)= 0.00718613 Iteration 3 RMS(Cart)= 0.01115446 RMS(Int)= 0.00421563 Iteration 4 RMS(Cart)= 0.00006949 RMS(Int)= 0.00421550 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00421550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83774 -0.00347 0.00765 0.00000 0.00647 2.84421 R2 2.67618 -0.00559 -0.00422 0.00000 -0.00743 2.66875 R3 2.30753 -0.00432 -0.00173 0.00000 -0.00173 2.30580 R4 2.63119 -0.00132 -0.11295 0.00000 -0.10803 2.52316 R5 2.08819 -0.00410 -0.00263 0.00000 -0.00263 2.08556 R6 3.84430 0.07030 0.39701 0.00000 0.40421 4.24851 R7 2.84340 -0.00068 -0.04897 0.00000 -0.04617 2.79723 R8 3.70763 0.01778 0.33370 0.00000 0.34150 4.04913 R9 3.71694 0.04812 0.65742 0.00000 0.64403 4.36096 R10 2.07530 -0.00399 -0.05874 0.00000 -0.05875 2.01655 R11 2.64684 0.00002 0.00597 0.00000 0.00514 2.65198 R12 2.30483 0.00219 -0.00379 0.00000 -0.00379 2.30104 R13 2.13839 0.00032 -0.06216 0.00000 -0.06648 2.07191 R14 2.86454 0.00081 -0.05470 0.00000 -0.05510 2.80943 R15 2.24795 -0.00310 -0.01600 0.00000 -0.01600 2.23195 R16 4.39335 0.01623 0.35677 0.00000 0.35943 4.75277 R17 2.86583 0.00409 -0.06584 0.00000 -0.06641 2.79942 R18 2.12487 0.00066 -0.00140 0.00000 -0.00140 2.12347 R19 2.12579 -0.00035 0.00273 0.00000 0.00273 2.12853 R20 2.86200 -0.00009 0.02813 0.00000 0.02703 2.88903 R21 2.21824 0.00128 -0.02471 0.00000 -0.02471 2.19353 R22 2.13477 -0.00073 -0.01012 0.00000 -0.01012 2.12464 R23 2.88201 -0.00713 -0.01218 0.00000 -0.01276 2.86925 R24 2.87449 -0.00072 -0.02216 0.00000 -0.02283 2.85166 R25 2.12823 -0.00027 0.00211 0.00000 0.00211 2.13034 R26 2.12518 -0.00150 0.00566 0.00000 0.00566 2.13084 R27 2.87111 -0.00648 0.04203 0.00000 0.04062 2.91174 R28 2.12213 -0.00031 0.00272 0.00000 0.00272 2.12485 R29 2.12348 0.00102 -0.00169 0.00000 -0.00169 2.12179 R30 2.12730 -0.00136 0.00478 0.00000 0.00478 2.13208 R31 2.12909 -0.00060 0.00205 0.00000 0.00205 2.13114 A1 1.90503 -0.00033 -0.00815 0.00000 -0.00960 1.89543 A2 2.35731 -0.00059 0.00579 0.00000 0.00642 2.36374 A3 2.02049 0.00094 0.00282 0.00000 0.00346 2.02395 A4 1.86618 0.00244 -0.00204 0.00000 0.00242 1.86860 A5 2.04605 -0.00177 0.01849 0.00000 0.01562 2.06166 A6 2.09060 0.00535 -0.01490 0.00000 -0.01627 2.07434 A7 1.86830 -0.00285 0.03787 0.00000 0.02830 1.89660 A8 2.54914 -0.00155 -0.12816 0.00000 -0.12777 2.42137 A9 2.07531 0.01071 0.04907 0.00000 0.02503 2.10033 A10 1.51363 0.00378 -0.00030 0.00000 0.00290 1.51653 A11 2.08111 -0.00423 0.11462 0.00000 0.09650 2.17761 A12 1.34106 -0.00960 -0.06075 0.00000 -0.06396 1.27710 A13 1.90907 0.00011 -0.01108 0.00000 -0.00646 1.90261 A14 2.33047 0.00087 0.01012 0.00000 0.00766 2.33813 A15 2.04355 -0.00098 0.00134 0.00000 -0.00114 2.04241 A16 1.87510 0.00054 -0.01799 0.00000 -0.01977 1.85534 A17 1.28281 0.01623 0.19317 0.00000 0.18827 1.47109 A18 2.06654 0.00674 -0.04581 0.00000 -0.06112 2.00542 A19 1.44707 0.00510 0.08566 0.00000 0.09072 1.53780 A20 1.05146 -0.00900 -0.07716 0.00000 -0.08232 0.96914 A21 2.15785 -0.00830 0.00801 0.00000 -0.00975 2.14809 A22 1.70619 0.00253 0.05597 0.00000 0.05599 1.76218 A23 2.19388 -0.00084 -0.09950 0.00000 -0.10289 2.09100 A24 2.04888 0.00063 0.01878 0.00000 0.01319 2.06207 A25 2.30330 -0.00159 0.02012 0.00000 0.02096 2.32426 A26 1.69522 -0.00166 0.06227 0.00000 0.06028 1.75550 A27 1.42083 0.00028 -0.01112 0.00000 -0.01178 1.40905 A28 1.88485 0.00278 -0.01264 0.00000 -0.01135 1.87350 A29 1.88879 0.00156 -0.01086 0.00000 -0.01130 1.87749 A30 2.04052 -0.00514 0.03633 0.00000 0.03507 2.07559 A31 1.85561 -0.00134 0.00676 0.00000 0.00633 1.86194 A32 1.86854 0.00064 -0.01372 0.00000 -0.01315 1.85539 A33 1.91684 0.00175 -0.00800 0.00000 -0.00762 1.90923 A34 1.00388 0.01619 0.16308 0.00000 0.15711 1.16099 A35 1.48166 0.00447 -0.04842 0.00000 -0.04824 1.43342 A36 1.70337 0.00065 0.01615 0.00000 0.01603 1.71940 A37 1.71420 0.00086 0.01246 0.00000 0.01253 1.72673 A38 2.13094 -0.00433 0.01996 0.00000 0.02085 2.15179 A39 2.08081 -0.00182 0.00985 0.00000 0.01060 2.09142 A40 2.05205 0.00473 -0.02476 0.00000 -0.02661 2.02544 A41 1.88054 0.00080 -0.00302 0.00000 -0.00115 1.87939 A42 1.89850 0.00168 -0.00996 0.00000 -0.01080 1.88770 A43 2.04713 -0.00373 0.03296 0.00000 0.03105 2.07818 A44 1.85212 -0.00079 -0.00177 0.00000 -0.00209 1.85004 A45 1.85827 0.00247 -0.02841 0.00000 -0.02737 1.83090 A46 1.91709 -0.00019 0.00679 0.00000 0.00679 1.92388 A47 2.02437 0.00391 0.01809 0.00000 0.01648 2.04085 A48 1.90240 -0.00040 0.01449 0.00000 0.01597 1.91837 A49 1.88281 -0.00085 -0.01682 0.00000 -0.01728 1.86553 A50 1.91981 -0.00247 -0.00608 0.00000 -0.00910 1.91071 A51 1.87102 -0.00077 -0.01026 0.00000 -0.00661 1.86441 A52 1.85559 0.00036 -0.00165 0.00000 -0.00186 1.85373 A53 2.03528 0.00217 0.02047 0.00000 0.01890 2.05418 A54 1.92340 -0.00262 0.01453 0.00000 0.01433 1.93772 A55 1.85971 0.00143 -0.02764 0.00000 -0.02637 1.83334 A56 1.90090 0.00130 -0.01264 0.00000 -0.01174 1.88917 A57 1.88710 -0.00268 -0.00096 0.00000 -0.00119 1.88590 A58 1.84772 0.00022 0.00450 0.00000 0.00438 1.85210 D1 0.01207 0.00167 -0.02450 0.00000 -0.02379 -0.01171 D2 -2.39252 -0.00733 -0.01850 0.00000 -0.01769 -2.41021 D3 3.12285 0.00253 -0.00664 0.00000 -0.00687 3.11598 D4 0.71825 -0.00648 -0.00064 0.00000 -0.00077 0.71748 D5 -0.03583 -0.00230 -0.01765 0.00000 -0.01894 -0.05477 D6 3.12993 -0.00294 -0.03180 0.00000 -0.03226 3.09767 D7 0.01504 -0.00038 0.05369 0.00000 0.05548 0.07052 D8 1.94180 0.00094 0.00240 0.00000 0.00234 1.94414 D9 -2.40823 -0.00204 -0.20402 0.00000 -0.20089 -2.60911 D10 2.39717 0.00526 0.06455 0.00000 0.06548 2.46265 D11 -1.95925 0.00658 0.01326 0.00000 0.01235 -1.94690 D12 -0.02609 0.00361 -0.19316 0.00000 -0.19088 -0.21697 D13 -0.03808 -0.00099 -0.06755 0.00000 -0.07048 -0.10855 D14 3.11909 -0.00155 -0.09056 0.00000 -0.09489 3.02420 D15 -2.62784 -0.00001 0.06065 0.00000 0.05985 -2.56799 D16 0.52932 -0.00057 0.03764 0.00000 0.03543 0.56476 D17 2.38236 0.00796 0.15422 0.00000 0.16335 2.54571 D18 -0.74366 0.00739 0.13121 0.00000 0.13894 -0.60472 D19 0.05344 0.00936 -0.10930 0.00000 -0.10585 -0.05241 D20 2.08073 0.00902 -0.12666 0.00000 -0.12439 1.95635 D21 -2.08967 0.00542 0.00408 0.00000 -0.00643 -2.09610 D22 -2.07451 0.00035 0.08727 0.00000 0.10269 -1.97181 D23 1.87245 -0.00318 -0.16110 0.00000 -0.16280 1.70966 D24 0.50113 -0.00326 -0.08962 0.00000 -0.07959 0.42154 D25 0.04518 0.00210 0.05132 0.00000 0.05189 0.09707 D26 -3.10909 0.00258 0.07025 0.00000 0.07171 -3.03738 D27 -1.56509 0.00651 0.08698 0.00000 0.08128 -1.48381 D28 3.05981 0.00143 -0.02957 0.00000 -0.02698 3.03283 D29 0.47809 0.00020 -0.04239 0.00000 -0.03779 0.44030 D30 1.42149 -0.00059 -0.16006 0.00000 -0.15856 1.26293 D31 -1.82501 -0.00541 -0.12946 0.00000 -0.12578 -1.95079 D32 0.17695 -0.00477 -0.13366 0.00000 -0.12973 0.04722 D33 2.35127 -0.00494 -0.12638 0.00000 -0.12325 2.22802 D34 -0.32219 0.00242 -0.00376 0.00000 -0.00489 -0.32708 D35 1.67977 0.00307 -0.00796 0.00000 -0.00883 1.67094 D36 -2.42910 0.00290 -0.00068 0.00000 -0.00236 -2.43145 D37 -3.08463 0.00244 0.03692 0.00000 0.03342 -3.05121 D38 -1.08266 0.00309 0.03272 0.00000 0.02947 -1.05319 D39 1.09166 0.00292 0.04000 0.00000 0.03595 1.12761 D40 1.46187 0.00209 0.10218 0.00000 0.10317 1.56504 D41 -2.81935 0.00273 0.09798 0.00000 0.09922 -2.72013 D42 -0.64503 0.00256 0.10526 0.00000 0.10570 -0.53933 D43 -1.93540 0.00418 -0.01451 0.00000 -0.01604 -1.95144 D44 -0.09751 0.00794 -0.08815 0.00000 -0.08654 -0.18404 D45 -2.72325 0.00696 -0.02464 0.00000 -0.02508 -2.74833 D46 1.95623 0.00876 -0.09585 0.00000 -0.09443 1.86181 D47 -2.37341 0.00501 0.12606 0.00000 0.13353 -2.23988 D48 -0.19587 0.00431 0.14326 0.00000 0.14773 -0.04814 D49 1.81199 0.00407 0.13996 0.00000 0.14443 1.95642 D50 0.61461 -0.00150 -0.11975 0.00000 -0.11974 0.49487 D51 2.79216 -0.00220 -0.10254 0.00000 -0.10555 2.68661 D52 -1.48316 -0.00244 -0.10584 0.00000 -0.10885 -1.59201 D53 2.40519 0.00064 -0.01790 0.00000 -0.01440 2.39079 D54 -1.70045 -0.00005 -0.00069 0.00000 -0.00021 -1.70066 D55 0.30741 -0.00029 -0.00399 0.00000 -0.00351 0.30390 D56 -1.58278 -0.00081 -0.00404 0.00000 0.00178 -1.58100 D57 0.59476 -0.00150 0.01317 0.00000 0.01597 0.61073 D58 2.60262 -0.00174 0.00987 0.00000 0.01267 2.61530 D59 0.05929 0.00239 -0.02068 0.00000 -0.01880 0.04049 D60 -2.11886 0.00115 -0.03188 0.00000 -0.03076 -2.14962 D61 2.16746 0.00141 -0.02957 0.00000 -0.02851 2.13895 D62 -2.05620 0.00168 -0.01784 0.00000 -0.01686 -2.07306 D63 2.04884 0.00044 -0.02905 0.00000 -0.02882 2.02002 D64 0.05197 0.00071 -0.02673 0.00000 -0.02657 0.02540 D65 2.21936 0.00203 -0.01423 0.00000 -0.01350 2.20586 D66 0.04121 0.00079 -0.02544 0.00000 -0.02546 0.01575 D67 -1.95566 0.00105 -0.02312 0.00000 -0.02322 -1.97887 D68 -0.28029 0.00071 0.02448 0.00000 0.02482 -0.25547 D69 1.72031 0.00105 0.01573 0.00000 0.01637 1.73668 D70 -2.37482 -0.00066 0.04189 0.00000 0.04097 -2.33385 D71 -1.82871 -0.00448 0.06933 0.00000 0.06985 -1.75886 D72 0.17189 -0.00414 0.06058 0.00000 0.06140 0.23329 D73 2.35995 -0.00585 0.08674 0.00000 0.08601 2.44595 D74 1.52494 0.00331 0.04186 0.00000 0.04096 1.56590 D75 -2.75765 0.00365 0.03310 0.00000 0.03251 -2.72514 D76 -0.56959 0.00195 0.05927 0.00000 0.05711 -0.51248 D77 2.34031 0.00028 -0.05222 0.00000 -0.05191 2.28840 D78 -1.75336 -0.00048 -0.02745 0.00000 -0.02761 -1.78097 D79 0.24673 -0.00097 -0.02922 0.00000 -0.02911 0.21763 D80 -2.39437 0.00567 -0.09977 0.00000 -0.09934 -2.49370 D81 -0.20485 0.00490 -0.07500 0.00000 -0.07504 -0.27989 D82 1.79524 0.00442 -0.07676 0.00000 -0.07654 1.71871 D83 0.54147 -0.00224 -0.07160 0.00000 -0.07000 0.47147 D84 2.73098 -0.00300 -0.04683 0.00000 -0.04570 2.68528 D85 -1.55210 -0.00349 -0.04859 0.00000 -0.04720 -1.59931 D86 -0.00916 0.00043 0.04041 0.00000 0.04133 0.03217 D87 -2.17774 0.00002 0.01210 0.00000 0.01435 -2.16339 D88 2.09498 0.00129 0.02287 0.00000 0.02468 2.11965 D89 -2.11540 -0.00010 0.04462 0.00000 0.04444 -2.07096 D90 1.99920 -0.00051 0.01631 0.00000 0.01746 2.01666 D91 -0.01126 0.00076 0.02708 0.00000 0.02778 0.01652 D92 2.16963 -0.00040 0.05849 0.00000 0.05804 2.22767 D93 0.00105 -0.00081 0.03018 0.00000 0.03106 0.03211 D94 -2.00942 0.00046 0.04095 0.00000 0.04139 -1.96803 Item Value Threshold Converged? Maximum Force 0.070304 0.000450 NO RMS Force 0.007595 0.000300 NO Maximum Displacement 0.493872 0.001800 NO RMS Displacement 0.104370 0.001200 NO Predicted change in Energy=-7.428101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422019 -1.251280 0.446622 2 6 0 0.282371 -0.649222 1.223811 3 6 0 0.385158 0.676793 1.106020 4 6 0 1.506025 0.985585 0.189841 5 8 0 2.172931 -0.205852 -0.134441 6 1 0 0.041717 -1.079063 2.211395 7 1 0 -0.665750 2.297639 0.178849 8 8 0 1.929571 2.010916 -0.312153 9 8 0 1.824943 -2.382523 0.230361 10 6 0 -1.316887 1.507191 -0.212719 11 6 0 -0.838053 0.864808 -1.465040 12 1 0 -2.016842 2.353292 -0.647653 13 1 0 0.047508 1.315498 1.891374 14 1 0 -1.547594 1.159349 -2.285089 15 1 0 0.159462 1.320888 -1.721279 16 6 0 -1.167274 -1.437488 -0.303157 17 1 0 -1.844957 -2.221566 -0.825984 18 1 0 -0.602054 -2.359309 0.004815 19 6 0 -2.220095 -0.775597 0.567955 20 1 0 -3.231333 -1.090673 0.181964 21 1 0 -2.136648 -1.204744 1.607346 22 6 0 -2.281324 0.762759 0.630009 23 1 0 -2.194235 1.098569 1.699576 24 1 0 -3.309174 1.061021 0.290527 25 6 0 -0.728337 -0.659098 -1.519142 26 1 0 0.320179 -0.980248 -1.784507 27 1 0 -1.379536 -0.968833 -2.386220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505089 0.000000 3 C 2.286340 1.335198 0.000000 4 C 2.253122 2.288890 1.480230 0.000000 5 O 1.412240 2.369734 2.348178 1.403369 0.000000 6 H 2.247068 1.103631 2.103054 3.239391 3.287479 7 H 4.126174 3.267242 2.142708 2.537364 3.797858 8 O 3.387517 3.485511 2.485219 1.217658 2.237156 9 O 1.220175 2.524045 3.492732 3.383416 2.234295 10 C 3.942777 3.044890 2.307723 2.898785 3.888376 11 C 3.638710 3.282918 2.853409 2.871919 3.461623 12 H 5.100602 4.219461 3.414033 3.870738 4.936274 13 H 3.250375 2.088283 1.067114 2.265244 3.306940 14 H 4.700210 4.351100 3.932939 3.934470 4.509031 15 H 3.593034 3.545419 2.908508 2.361787 2.983797 16 C 2.702089 2.248214 2.977584 3.641546 3.564037 17 H 3.637872 3.346558 4.136005 4.748347 4.548050 18 H 2.349424 2.278718 3.377152 3.958100 3.515297 19 C 3.675050 2.590068 3.030889 4.138684 4.485158 20 H 4.663638 3.691400 4.129990 5.172375 5.485352 21 H 3.743468 2.511445 3.186065 4.480617 4.754374 22 C 4.219566 2.986440 2.710000 3.819348 4.622010 23 H 4.490988 3.068339 2.680199 3.997998 4.912969 24 H 5.268329 4.085970 3.802729 4.816843 5.642610 25 C 2.973036 2.923255 3.148961 3.258525 3.246565 26 H 2.503088 3.026712 3.332440 3.028000 2.599058 27 H 3.994181 3.987030 4.244758 4.333855 4.274655 6 7 8 9 10 6 H 0.000000 7 H 4.004232 0.000000 8 O 4.413645 2.656875 0.000000 9 O 2.967052 5.301898 4.428044 0.000000 10 C 3.796161 1.096409 3.286809 5.019690 0.000000 11 C 4.250742 2.187478 3.209744 4.528918 1.486689 12 H 4.918627 1.584819 3.975419 6.161020 1.181098 13 H 2.415858 2.099067 2.980151 4.426466 2.515060 14 H 5.268279 2.853829 4.087581 5.499668 2.113986 15 H 4.608640 2.290307 2.365388 4.505328 2.118978 16 C 2.813024 3.799346 4.634870 3.182939 2.949863 17 H 3.753735 4.777388 5.694295 3.822295 3.815571 18 H 2.631058 4.660635 5.060481 2.437566 3.938036 19 C 2.812256 3.465858 5.075330 4.365606 2.576112 20 H 3.851179 4.250045 6.041435 5.218922 3.251119 21 H 2.264055 4.058427 5.528027 4.356312 3.367378 22 C 3.360002 2.273649 4.491904 5.187866 1.481387 23 H 3.162835 2.467113 4.678162 5.516375 2.143264 24 H 4.415673 2.920511 5.358169 6.182296 2.102744 25 C 3.832266 3.410189 3.956043 3.542626 2.597295 26 H 4.006812 3.946057 3.702031 2.879304 3.367173 27 H 4.813541 4.214132 4.912316 4.371923 3.295258 11 12 13 14 15 11 C 0.000000 12 H 2.067184 0.000000 13 H 3.500408 3.432960 0.000000 14 H 1.123691 2.080118 4.473430 0.000000 15 H 1.126368 2.637202 3.614392 1.804997 0.000000 16 C 2.599793 3.900058 3.724325 3.288808 3.373416 17 H 3.308769 4.581558 4.845233 3.694320 4.167521 18 H 3.551212 4.963462 4.181536 4.303332 4.135597 19 C 2.955340 3.362880 3.356507 3.512283 3.911283 20 H 3.502044 3.744883 4.411636 3.739509 4.575527 21 H 3.925423 4.214142 3.347063 4.592055 4.767670 22 C 2.546110 2.057223 2.705554 3.032069 3.434750 23 H 3.450893 2.667449 2.260366 4.037250 4.158313 24 H 3.037590 2.054329 3.727571 3.121960 4.018251 25 C 1.528809 3.390315 4.016539 2.136494 2.179310 26 H 2.201771 4.226889 4.342454 2.883926 2.307608 27 H 2.122267 3.803326 5.054942 2.137201 2.837866 16 17 18 19 20 16 C 0.000000 17 H 1.160767 0.000000 18 H 1.124312 1.501335 0.000000 19 C 1.518343 2.043189 2.333094 0.000000 20 H 2.148478 2.053514 2.924709 1.127326 0.000000 21 H 2.154965 2.653320 2.501220 1.127592 1.800850 22 C 2.636853 3.349109 3.599740 1.540824 2.130369 23 H 3.390748 4.186138 4.167035 2.189460 2.858583 24 H 3.344061 3.763763 4.371361 2.153190 2.155837 25 C 1.509031 2.041718 2.286725 2.568051 3.056960 26 H 2.148484 2.673471 2.440082 3.468277 4.061088 27 H 2.145657 2.054335 2.873144 3.077503 3.168527 21 22 23 24 25 21 H 0.000000 22 C 2.201633 0.000000 23 H 2.305878 1.124423 0.000000 24 H 2.870979 1.122802 1.797197 0.000000 25 C 3.472174 3.008704 3.949481 3.590882 0.000000 26 H 4.194170 3.954211 4.773112 4.652392 1.128247 27 H 4.071540 3.592947 4.650980 3.874118 1.127750 26 27 26 H 0.000000 27 H 1.803114 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636115 0.988863 -0.226781 2 6 0 0.459252 0.692310 -1.116916 3 6 0 0.330238 -0.635722 -1.166334 4 6 0 1.327103 -1.242778 -0.255936 5 8 0 2.164732 -0.233475 0.243192 6 1 0 0.353074 1.272738 -2.049563 7 1 0 -1.031348 -2.147725 -0.494674 8 8 0 1.541651 -2.378912 0.125981 9 8 0 2.210237 1.998313 0.147681 10 6 0 -1.562091 -1.308554 -0.029683 11 6 0 -1.056689 -0.914296 1.311724 12 1 0 -2.418903 -2.065562 0.266636 13 1 0 -0.063175 -1.106967 -2.039195 14 1 0 -1.852810 -1.176714 2.060062 15 1 0 -0.167056 -1.564706 1.544589 16 6 0 -0.924548 1.532524 0.443085 17 1 0 -1.490227 2.354368 1.036348 18 1 0 -0.195055 2.371818 0.277247 19 6 0 -2.020507 1.173608 -0.544548 20 1 0 -2.985265 1.611633 -0.159531 21 1 0 -1.804841 1.703049 -1.516476 22 6 0 -2.336039 -0.311803 -0.805572 23 1 0 -2.243771 -0.527018 -1.905342 24 1 0 -3.417640 -0.464759 -0.545904 25 6 0 -0.695411 0.549490 1.564832 26 1 0 0.374693 0.648725 1.908300 27 1 0 -1.335186 0.861856 2.439438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1462909 0.8507075 0.6530530 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 515.8520438433 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.340602360836E-01 A.U. after 15 cycles Convg = 0.2886D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001155284 -0.011689248 -0.009275315 2 6 0.058090143 -0.026790993 0.049393137 3 6 0.035251271 0.009263582 0.024717795 4 6 0.003351421 0.013786239 -0.010665980 5 8 -0.002594302 -0.003980430 0.001242281 6 1 -0.018711867 -0.013747452 -0.013423204 7 1 0.021286555 -0.001896613 0.019470125 8 8 0.006702614 0.005085501 -0.000034814 9 8 -0.000613278 0.002954755 0.003037732 10 6 -0.059629271 0.047940782 -0.047540972 11 6 0.014106331 -0.020896598 -0.011211943 12 1 0.001397454 -0.006615661 0.000846878 13 1 -0.012160328 0.024407544 0.005469273 14 1 0.000520119 0.000278095 -0.003143855 15 1 -0.001079082 -0.002467762 -0.004394411 16 6 -0.070554925 -0.028662286 -0.050217777 17 1 -0.009039502 -0.001071795 -0.005377581 18 1 0.019721122 0.019059613 0.019374008 19 6 0.005455400 0.010987475 0.010799774 20 1 0.001032023 -0.001579897 0.000702401 21 1 -0.001220746 0.004146187 -0.002212106 22 6 0.000894159 -0.028642778 0.016470551 23 1 0.000159428 -0.002095867 -0.000512430 24 1 -0.003844040 -0.001462587 0.001838286 25 6 0.010035206 0.011201801 0.003652078 26 1 -0.001771301 0.004657486 0.000691119 27 1 0.002060111 -0.002169095 0.000304948 ------------------------------------------------------------------- Cartesian Forces: Max 0.070554925 RMS 0.019769578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055304387 RMS 0.008981269 Search for a local minimum. Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02427 0.00440 0.00523 0.00771 0.00816 Eigenvalues --- 0.00935 0.01104 0.01236 0.01401 0.01634 Eigenvalues --- 0.01990 0.02167 0.02418 0.02571 0.02941 Eigenvalues --- 0.03021 0.03742 0.04398 0.04452 0.04597 Eigenvalues --- 0.04909 0.04999 0.05023 0.05099 0.06379 Eigenvalues --- 0.06581 0.06825 0.07681 0.08332 0.08638 Eigenvalues --- 0.08953 0.09265 0.09351 0.09571 0.09931 Eigenvalues --- 0.11070 0.11824 0.12262 0.12993 0.15559 Eigenvalues --- 0.15979 0.19376 0.20845 0.21300 0.22896 Eigenvalues --- 0.24406 0.24738 0.24875 0.25012 0.25326 Eigenvalues --- 0.26238 0.27715 0.28061 0.28317 0.28797 Eigenvalues --- 0.29263 0.30301 0.30461 0.31046 0.31083 Eigenvalues --- 0.31101 0.31157 0.31204 0.31223 0.31335 Eigenvalues --- 0.31367 0.32279 0.32661 0.34032 0.36811 Eigenvalues --- 0.43022 0.44163 0.70987 0.94839 0.95866 RFO step: Lambda=-8.47709256D-02 EMin=-2.42681580D-02 Quartic linear search produced a step of 0.41246. Iteration 1 RMS(Cart)= 0.13067194 RMS(Int)= 0.03579045 Iteration 2 RMS(Cart)= 0.04063700 RMS(Int)= 0.01523175 Iteration 3 RMS(Cart)= 0.02820864 RMS(Int)= 0.00418335 Iteration 4 RMS(Cart)= 0.00019542 RMS(Int)= 0.00418138 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00418138 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00418138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84421 0.00335 0.00267 -0.05010 -0.04598 2.79822 R2 2.66875 0.00334 -0.00307 0.01464 0.00965 2.67840 R3 2.30580 -0.00348 -0.00071 -0.01088 -0.01159 2.29421 R4 2.52316 0.05530 -0.04456 0.03255 -0.00589 2.51727 R5 2.08556 -0.00258 -0.00109 -0.04019 -0.04128 2.04428 R6 4.24851 0.03695 0.16672 0.51430 0.69141 4.93992 R7 2.79723 0.01474 -0.01904 0.04181 0.02321 2.82044 R8 4.04913 0.00967 0.14086 -0.07512 0.06804 4.11717 R9 4.36096 0.03783 0.26564 0.11971 0.37538 4.73634 R10 2.01655 0.01422 -0.02423 0.05984 0.03892 2.05548 R11 2.65198 0.00780 0.00212 -0.00790 -0.00862 2.64336 R12 2.30104 0.00663 -0.00156 0.00596 0.00440 2.30544 R13 2.07191 0.01604 -0.02742 0.07414 0.04925 2.12116 R14 2.80943 0.02168 -0.02273 0.05816 0.03299 2.84243 R15 2.23195 -0.00588 -0.00660 -0.03448 -0.04107 2.19088 R16 4.75277 0.01088 0.14825 -0.00930 0.13618 4.88896 R17 2.79942 0.02439 -0.02739 0.06578 0.03625 2.83567 R18 2.12347 0.00204 -0.00058 0.00792 0.00734 2.13081 R19 2.12853 -0.00096 0.00113 -0.00138 -0.00026 2.12827 R20 2.88903 -0.00854 0.01115 -0.01279 -0.00264 2.88639 R21 2.19353 0.00842 -0.01019 -0.01260 -0.02279 2.17074 R22 2.12464 -0.00041 -0.00418 -0.04405 -0.04823 2.07641 R23 2.86925 -0.00954 -0.00526 -0.07662 -0.08207 2.78719 R24 2.85166 0.00701 -0.00942 -0.02370 -0.03208 2.81957 R25 2.13034 -0.00072 0.00087 0.00117 0.00204 2.13238 R26 2.13084 -0.00371 0.00233 -0.00955 -0.00722 2.12362 R27 2.91174 -0.02216 0.01675 -0.04689 -0.03252 2.87921 R28 2.12485 -0.00110 0.00112 -0.00021 0.00091 2.12576 R29 2.12179 0.00257 -0.00070 0.01086 0.01016 2.13195 R30 2.13208 -0.00313 0.00197 -0.00964 -0.00767 2.12441 R31 2.13114 -0.00083 0.00085 -0.00181 -0.00096 2.13017 A1 1.89543 0.00095 -0.00396 -0.01250 -0.01385 1.88158 A2 2.36374 -0.00171 0.00265 0.01948 0.02079 2.38453 A3 2.02395 0.00077 0.00143 -0.00695 -0.00688 2.01707 A4 1.86860 -0.00347 0.00100 0.02971 0.02565 1.89424 A5 2.06166 -0.00195 0.00644 0.02845 0.01426 2.07592 A6 2.07434 0.01444 -0.00671 0.14061 0.12148 2.19582 A7 1.89660 -0.00774 0.01167 -0.02310 -0.01183 1.88477 A8 2.42137 0.00451 -0.05270 0.01034 -0.04659 2.37478 A9 2.10033 0.01943 0.01032 0.09766 0.09899 2.19933 A10 1.51653 0.00561 0.00120 0.00435 0.00309 1.51962 A11 2.17761 -0.01138 0.03980 -0.07082 -0.04038 2.13723 A12 1.27710 -0.01572 -0.02638 -0.05737 -0.07999 1.19711 A13 1.90261 -0.00328 -0.00266 -0.01566 -0.01723 1.88538 A14 2.33813 0.00414 0.00316 0.00659 0.00915 2.34728 A15 2.04241 -0.00085 -0.00047 0.00911 0.00803 2.05044 A16 1.85534 0.01353 -0.00815 0.02263 0.01269 1.86803 A17 1.47109 0.01210 0.07766 0.08230 0.15599 1.62708 A18 2.00542 0.01255 -0.02521 0.07349 0.03420 2.03962 A19 1.53780 0.00568 0.03742 0.01852 0.05767 1.59547 A20 0.96914 -0.01310 -0.03395 -0.07133 -0.10102 0.86812 A21 2.14809 -0.01411 -0.00402 -0.07144 -0.07998 2.06812 A22 1.76218 0.00222 0.02309 0.02767 0.05006 1.81224 A23 2.09100 0.00420 -0.04244 0.02358 -0.02206 2.06894 A24 2.06207 -0.00072 0.00544 -0.01915 -0.01690 2.04517 A25 2.32426 -0.00506 0.00865 -0.04329 -0.03004 2.29423 A26 1.75550 -0.00180 0.02486 0.00054 0.02751 1.78301 A27 1.40905 -0.00143 -0.00486 -0.01094 -0.01981 1.38924 A28 1.87350 0.00669 -0.00468 0.02463 0.01865 1.89215 A29 1.87749 0.00418 -0.00466 0.01569 0.01460 1.89209 A30 2.07559 -0.01112 0.01446 -0.02121 -0.01073 2.06486 A31 1.86194 -0.00307 0.00261 -0.01290 -0.01121 1.85073 A32 1.85539 0.00036 -0.00542 -0.01206 -0.01220 1.84319 A33 1.90923 0.00343 -0.00314 0.00574 0.00000 1.90923 A34 1.16099 0.01368 0.06480 0.06273 0.12257 1.28356 A35 1.43342 0.00897 -0.01990 0.15389 0.14118 1.57460 A36 1.71940 -0.00084 0.00661 0.05808 0.06323 1.78262 A37 1.72673 0.00033 0.00517 0.05413 0.05584 1.78257 A38 2.15179 -0.01190 0.00860 -0.07875 -0.08380 2.06799 A39 2.09142 -0.00456 0.00437 -0.03715 -0.05011 2.04131 A40 2.02544 0.01442 -0.01098 0.06413 0.04294 2.06838 A41 1.87939 -0.00009 -0.00047 -0.01670 -0.01543 1.86396 A42 1.88770 0.00566 -0.00446 0.03176 0.02596 1.91366 A43 2.07818 -0.00715 0.01281 -0.00920 0.00318 2.08136 A44 1.85004 -0.00128 -0.00086 -0.00235 -0.00317 1.84687 A45 1.83090 0.00517 -0.01129 0.02259 0.01113 1.84203 A46 1.92388 -0.00190 0.00280 -0.02629 -0.02311 1.90077 A47 2.04085 0.00617 0.00680 0.03748 0.04172 2.08257 A48 1.91837 -0.00249 0.00659 -0.01793 -0.00904 1.90933 A49 1.86553 0.00208 -0.00713 0.02115 0.01371 1.87925 A50 1.91071 -0.00202 -0.00375 -0.00461 -0.00996 1.90075 A51 1.86441 -0.00466 -0.00272 -0.03651 -0.03678 1.82763 A52 1.85373 0.00053 -0.00077 -0.00279 -0.00427 1.84946 A53 2.05418 0.00155 0.00779 0.02431 0.03295 2.08713 A54 1.93772 -0.00587 0.00591 -0.03834 -0.03308 1.90465 A55 1.83334 0.00376 -0.01088 0.02004 0.00938 1.84272 A56 1.88917 0.00461 -0.00484 0.02304 0.01589 1.90506 A57 1.88590 -0.00425 -0.00049 -0.03194 -0.03035 1.85556 A58 1.85210 -0.00006 0.00181 0.00000 0.00202 1.85412 D1 -0.01171 0.00355 -0.00981 0.07351 0.06333 0.05162 D2 -2.41021 -0.01270 -0.00730 -0.20526 -0.20753 -2.61774 D3 3.11598 0.00468 -0.00283 0.07700 0.07207 -3.09514 D4 0.71748 -0.01157 -0.00032 -0.20176 -0.19879 0.51869 D5 -0.05477 -0.00328 -0.00781 -0.05749 -0.06530 -0.12007 D6 3.09767 -0.00413 -0.01331 -0.06047 -0.07222 3.02545 D7 0.07052 -0.00273 0.02288 -0.05911 -0.03578 0.03473 D8 1.94414 -0.00019 0.00097 -0.07450 -0.07611 1.86803 D9 -2.60911 0.00079 -0.08286 -0.04229 -0.13108 -2.74020 D10 2.46265 0.00536 0.02701 0.16530 0.20058 2.66324 D11 -1.94690 0.00790 0.00509 0.14990 0.16025 -1.78665 D12 -0.21697 0.00888 -0.07873 0.18212 0.10528 -0.11169 D13 -0.10855 0.00145 -0.02907 0.02790 -0.00255 -0.11110 D14 3.02420 0.00249 -0.03914 0.03322 -0.00813 3.01607 D15 -2.56799 -0.00362 0.02468 0.02204 0.05079 -2.51720 D16 0.56476 -0.00258 0.01462 0.02736 0.04522 0.60997 D17 2.54571 0.00792 0.06738 0.06634 0.13396 2.67968 D18 -0.60472 0.00895 0.05731 0.07167 0.12839 -0.47633 D19 -0.05241 0.01694 -0.04366 0.16236 0.11931 0.06689 D20 1.95635 0.01369 -0.05130 0.13593 0.08473 2.04107 D21 -2.09610 0.00369 -0.00265 0.07445 0.06485 -2.03125 D22 -1.97181 0.00077 0.04236 0.02811 0.08172 -1.89009 D23 1.70966 0.00184 -0.06715 0.02357 -0.04218 1.66748 D24 0.42154 0.00128 -0.03283 0.02775 -0.00495 0.41659 D25 0.09707 0.00216 0.02140 0.02202 0.04337 0.14044 D26 -3.03738 0.00129 0.02958 0.01771 0.04782 -2.98956 D27 -1.48381 0.01026 0.03352 0.07940 0.11403 -1.36978 D28 3.03283 0.00442 -0.01113 0.03592 0.02536 3.05819 D29 0.44030 0.00525 -0.01559 0.05013 0.03714 0.47743 D30 1.26293 0.00422 -0.06540 0.03007 -0.03145 1.23148 D31 -1.95079 -0.00673 -0.05188 -0.01650 -0.07070 -2.02149 D32 0.04722 -0.00497 -0.05351 -0.01171 -0.06700 -0.01978 D33 2.22802 -0.00508 -0.05084 -0.00614 -0.06230 2.16572 D34 -0.32708 0.00345 -0.00201 0.03352 0.03019 -0.29689 D35 1.67094 0.00522 -0.00364 0.03831 0.03388 1.70482 D36 -2.43145 0.00510 -0.00097 0.04389 0.03858 -2.39287 D37 -3.05121 0.00260 0.01378 0.03203 0.04029 -3.01092 D38 -1.05319 0.00436 0.01216 0.03682 0.04398 -1.00921 D39 1.12761 0.00425 0.01483 0.04239 0.04868 1.17629 D40 1.56504 0.00242 0.04255 0.04424 0.08818 1.65322 D41 -2.72013 0.00418 0.04093 0.04903 0.09187 -2.62825 D42 -0.53933 0.00407 0.04360 0.05460 0.09657 -0.44276 D43 -1.95144 0.00437 -0.00662 0.09786 0.09045 -1.86099 D44 -0.18404 0.01227 -0.03569 0.14715 0.10890 -0.07514 D45 -2.74833 0.00764 -0.01035 0.11501 0.09867 -2.64966 D46 1.86181 0.01110 -0.03895 0.12147 0.07703 1.93883 D47 -2.23988 0.00234 0.05508 -0.01162 0.04361 -2.19627 D48 -0.04814 0.00234 0.06093 -0.00352 0.05587 0.00773 D49 1.95642 0.00284 0.05957 -0.00439 0.05362 2.01004 D50 0.49487 -0.00123 -0.04939 -0.04350 -0.09158 0.40329 D51 2.68661 -0.00122 -0.04353 -0.03541 -0.07932 2.60729 D52 -1.59201 -0.00073 -0.04490 -0.03628 -0.08157 -1.67358 D53 2.39079 0.00002 -0.00594 -0.01732 -0.02086 2.36993 D54 -1.70066 0.00003 -0.00009 -0.00922 -0.00860 -1.70926 D55 0.30390 0.00053 -0.00145 -0.01009 -0.01085 0.29306 D56 -1.58100 -0.00519 0.00073 -0.06257 -0.05530 -1.63631 D57 0.61073 -0.00518 0.00659 -0.05448 -0.04304 0.56769 D58 2.61530 -0.00469 0.00523 -0.05535 -0.04529 2.57000 D59 0.04049 0.00430 -0.00775 0.05217 0.04037 0.08086 D60 -2.14962 0.00188 -0.01269 0.03430 0.02093 -2.12868 D61 2.13895 0.00266 -0.01176 0.04137 0.02900 2.16795 D62 -2.07306 0.00263 -0.00695 0.04371 0.03282 -2.04023 D63 2.02002 0.00021 -0.01189 0.02585 0.01338 2.03340 D64 0.02540 0.00099 -0.01096 0.03292 0.02146 0.04686 D65 2.20586 0.00436 -0.00557 0.06228 0.05212 2.25797 D66 0.01575 0.00194 -0.01050 0.04442 0.03268 0.04842 D67 -1.97887 0.00272 -0.00958 0.05149 0.04075 -1.93812 D68 -0.25547 0.00092 0.01024 0.01435 0.02251 -0.23296 D69 1.73668 0.00219 0.00675 0.01899 0.02369 1.76037 D70 -2.33385 -0.00106 0.01690 0.00414 0.01818 -2.31567 D71 -1.75886 -0.00806 0.02881 -0.19977 -0.16633 -1.92518 D72 0.23329 -0.00678 0.02533 -0.19514 -0.16515 0.06815 D73 2.44595 -0.01004 0.03547 -0.20998 -0.17066 2.27530 D74 1.56590 0.00487 0.01689 0.12593 0.14179 1.70769 D75 -2.72514 0.00615 0.01341 0.13057 0.14297 -2.58217 D76 -0.51248 0.00289 0.02356 0.11572 0.13746 -0.37502 D77 2.28840 0.00069 -0.02141 0.00346 -0.01559 2.27281 D78 -1.78097 -0.00205 -0.01139 -0.00934 -0.02004 -1.80101 D79 0.21763 -0.00194 -0.01200 -0.01395 -0.02539 0.19224 D80 -2.49370 0.01074 -0.04097 0.20793 0.16809 -2.32562 D81 -0.27989 0.00800 -0.03095 0.19513 0.16363 -0.11626 D82 1.71871 0.00810 -0.03157 0.19052 0.15829 1.87699 D83 0.47147 -0.00263 -0.02887 -0.11095 -0.13934 0.33213 D84 2.68528 -0.00537 -0.01885 -0.12375 -0.14379 2.54149 D85 -1.59931 -0.00526 -0.01947 -0.12836 -0.14914 -1.74844 D86 0.03217 -0.00202 0.01705 -0.04622 -0.02643 0.00573 D87 -2.16339 -0.00177 0.00592 -0.04751 -0.03892 -2.20231 D88 2.11965 0.00106 0.01018 -0.02271 -0.01081 2.10884 D89 -2.07096 -0.00151 0.01833 -0.03662 -0.01718 -2.08814 D90 2.01666 -0.00125 0.00720 -0.03790 -0.02966 1.98700 D91 0.01652 0.00158 0.01146 -0.01310 -0.00156 0.01497 D92 2.22767 -0.00186 0.02394 -0.03372 -0.00873 2.21894 D93 0.03211 -0.00160 0.01281 -0.03501 -0.02121 0.01090 D94 -1.96803 0.00123 0.01707 -0.01021 0.00689 -1.96114 Item Value Threshold Converged? Maximum Force 0.055304 0.000450 NO RMS Force 0.008981 0.000300 NO Maximum Displacement 0.613482 0.001800 NO RMS Displacement 0.153964 0.001200 NO Predicted change in Energy=-9.960234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693658 -1.138782 0.413142 2 6 0 0.522944 -0.661849 1.184247 3 6 0 0.522361 0.670181 1.172522 4 6 0 1.677720 1.124358 0.343990 5 8 0 2.431329 -0.002063 -0.002291 6 1 0 0.123799 -1.288098 1.970861 7 1 0 -0.645590 2.230102 0.198189 8 8 0 2.058807 2.206202 -0.071645 9 8 0 2.149584 -2.211781 0.074464 10 6 0 -1.348470 1.495209 -0.277026 11 6 0 -0.854884 0.778327 -1.503776 12 1 0 -2.003397 2.352484 -0.701614 13 1 0 0.036673 1.315930 1.900692 14 1 0 -1.501182 1.080353 -2.376991 15 1 0 0.181462 1.150397 -1.740312 16 6 0 -1.437802 -1.482144 -0.337618 17 1 0 -2.139540 -2.232416 -0.851608 18 1 0 -0.846276 -2.311349 0.074514 19 6 0 -2.359086 -0.760862 0.560361 20 1 0 -3.406363 -1.026882 0.235175 21 1 0 -2.253524 -1.156420 1.606905 22 6 0 -2.318806 0.761659 0.601645 23 1 0 -2.182347 1.093867 1.667678 24 1 0 -3.359014 1.083959 0.306892 25 6 0 -0.856765 -0.749078 -1.500045 26 1 0 0.188636 -1.119193 -1.684309 27 1 0 -1.462134 -1.053295 -2.400961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480756 0.000000 3 C 2.284938 1.332082 0.000000 4 C 2.264253 2.286936 1.492514 0.000000 5 O 1.417348 2.342034 2.340141 1.398807 0.000000 6 H 2.216583 1.081789 2.151988 3.298686 3.297258 7 H 4.107027 3.271263 2.178712 2.577149 3.806598 8 O 3.399599 3.487385 2.503593 1.219986 2.240540 9 O 1.214042 2.505965 3.487017 3.380107 2.228929 10 C 4.082742 3.207866 2.506365 3.111433 4.074823 11 C 3.720880 3.346339 3.011822 3.154055 3.696305 12 H 5.205750 4.361774 3.566788 4.018980 5.069491 13 H 3.314215 2.159020 1.087712 2.270035 3.330590 14 H 4.787108 4.451378 4.106338 4.184626 4.719690 15 H 3.487756 3.457439 2.971771 2.565888 3.067700 16 C 3.238454 2.614093 3.279522 4.118850 4.156112 17 H 4.181989 3.701379 4.428079 5.221959 5.156419 18 H 2.817951 2.413943 3.459524 4.271681 4.010162 19 C 4.072988 2.950447 3.274960 4.460569 4.882667 20 H 5.104351 4.058749 4.381040 5.521556 5.931719 21 H 4.123788 2.851669 3.351223 4.717159 5.086247 22 C 4.443768 3.231307 2.899396 4.021214 4.848896 23 H 4.645643 3.261112 2.782110 4.080834 5.027511 24 H 5.520992 4.345940 3.998199 5.037033 5.899416 25 C 3.211979 3.019375 3.325492 3.651553 3.689561 26 H 2.581623 2.923959 3.387435 3.371185 3.017754 27 H 4.229126 4.116731 4.436031 4.704850 4.692309 6 7 8 9 10 6 H 0.000000 7 H 4.013983 0.000000 8 O 4.486226 2.717930 0.000000 9 O 2.924605 5.249631 4.421330 0.000000 10 C 3.868768 1.122469 3.486722 5.108982 0.000000 11 C 4.159452 2.246806 3.546748 4.523098 1.504148 12 H 4.992086 1.633481 4.113364 6.219490 1.159364 13 H 2.606430 2.049319 2.961709 4.499361 2.587125 14 H 5.210944 2.947119 4.388130 5.493256 2.145991 15 H 4.440990 2.368030 2.724629 4.297808 2.144946 16 C 2.793802 3.833466 5.089294 3.683955 2.979309 17 H 3.739087 4.821621 6.159204 4.388008 3.853716 18 H 2.363095 4.547565 5.373001 2.997514 3.855601 19 C 2.903827 3.465993 5.359168 4.761236 2.610061 20 H 3.942446 4.269799 6.357284 5.683164 3.295181 21 H 2.408624 4.004805 5.720223 4.780118 3.376307 22 C 3.470242 2.262466 4.658704 5.393122 1.500570 23 H 3.329263 2.410819 4.716982 5.677259 2.153671 24 H 4.530500 2.947563 5.545764 6.423439 2.133629 25 C 3.646812 3.435710 4.390281 3.695498 2.602762 26 H 3.659645 3.931604 4.142039 2.851726 3.343387 27 H 4.656516 4.266500 5.333579 4.529274 3.319472 11 12 13 14 15 11 C 0.000000 12 H 2.107253 0.000000 13 H 3.560097 3.465302 0.000000 14 H 1.127574 2.162735 4.551820 0.000000 15 H 1.126232 2.701392 3.647640 1.800433 0.000000 16 C 2.609492 3.893168 3.874704 3.275583 3.394088 17 H 3.337699 4.589372 4.990172 3.702530 4.197650 18 H 3.469463 4.867508 4.155921 4.235849 4.041475 19 C 2.982011 3.378168 3.442269 3.571289 3.924333 20 H 3.576699 3.777036 4.485222 3.859218 4.638489 21 H 3.921196 4.207639 3.382873 4.630399 4.738609 22 C 2.564399 2.080550 2.746456 3.105212 3.447785 23 H 3.452512 2.688806 2.242244 4.101647 4.147913 24 H 3.105253 2.112803 3.758284 3.264166 4.090285 25 C 1.527411 3.401756 4.077683 2.128644 2.177992 26 H 2.173042 4.221758 4.336490 2.858898 2.270292 27 H 2.128035 3.844486 5.134576 2.134140 2.827388 16 17 18 19 20 16 C 0.000000 17 H 1.148708 0.000000 18 H 1.098789 1.592628 0.000000 19 C 1.474916 2.051177 2.220056 0.000000 20 H 2.100139 2.058944 2.868747 1.128406 0.000000 21 H 2.133698 2.686084 2.379586 1.123772 1.796513 22 C 2.587089 3.332951 3.448128 1.523613 2.125078 23 H 3.348342 4.172864 3.989831 2.167351 2.836874 24 H 3.269760 3.718546 4.230362 2.113638 2.112590 25 C 1.492054 2.065496 2.218115 2.549976 3.096548 26 H 2.142570 2.711651 2.363416 3.414356 4.076389 27 H 2.107578 2.061479 2.844285 3.107968 3.275657 21 22 23 24 25 21 H 0.000000 22 C 2.166526 0.000000 23 H 2.252232 1.124904 0.000000 24 H 2.816280 1.128179 1.798994 0.000000 25 C 3.430743 2.972707 3.897189 3.589748 0.000000 26 H 4.098489 3.879491 4.664226 4.626508 1.124189 27 H 4.086553 3.611590 4.656482 3.936810 1.127240 26 27 26 H 0.000000 27 H 1.800826 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677229 1.133919 -0.214224 2 6 0 0.577570 0.686282 -1.099101 3 6 0 0.565508 -0.645599 -1.118842 4 6 0 1.637388 -1.129939 -0.200100 5 8 0 2.365277 -0.019215 0.239367 6 1 0 0.256310 1.334185 -1.903639 7 1 0 -0.698148 -2.215607 -0.291173 8 8 0 1.970742 -2.224682 0.222722 9 8 0 2.108943 2.194363 0.189484 10 6 0 -1.435456 -1.484772 0.135669 11 6 0 -1.049556 -0.800903 1.418582 12 1 0 -2.132871 -2.344940 0.478959 13 1 0 0.142817 -1.269774 -1.902969 14 1 0 -1.774717 -1.116279 2.222388 15 1 0 -0.041870 -1.188518 1.739086 16 6 0 -1.506627 1.491172 0.258012 17 1 0 -2.246193 2.236489 0.723926 18 1 0 -0.873699 2.323625 -0.079274 19 6 0 -2.348299 0.799672 -0.736369 20 1 0 -3.418636 1.068607 -0.501097 21 1 0 -2.145179 1.217857 -1.759466 22 6 0 -2.316349 -0.721841 -0.809674 23 1 0 -2.086386 -1.031061 -1.866513 24 1 0 -3.381488 -1.040424 -0.617914 25 6 0 -1.039145 0.726136 1.450658 26 1 0 -0.011898 1.081575 1.737412 27 1 0 -1.721318 1.015780 2.300020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1428135 0.7410358 0.5840389 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 505.2974352597 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.997072261075E-01 A.U. after 14 cycles Convg = 0.6333D-08 -V/T = 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006152254 -0.000810505 -0.014491263 2 6 0.020642692 -0.023569524 0.029173990 3 6 0.018547226 0.022086691 0.024046473 4 6 -0.000085143 0.013795801 -0.008706892 5 8 0.002644262 -0.003289204 -0.005880262 6 1 -0.017107719 -0.010875701 -0.003359304 7 1 0.009651826 -0.015183136 0.005725362 8 8 0.000899348 -0.002362845 0.002962024 9 8 0.001906017 -0.007502117 0.000573339 10 6 -0.037835558 0.031105678 -0.028277213 11 6 0.005758513 -0.010925228 0.001761408 12 1 0.000322670 -0.005563871 -0.002450073 13 1 -0.007514503 0.006788543 -0.003683738 14 1 0.000892914 0.002276852 0.001489027 15 1 -0.000507972 -0.001869216 0.000623905 16 6 -0.031167259 -0.027796170 -0.036241586 17 1 -0.006142863 -0.001274938 -0.005015827 18 1 0.026141988 0.006389761 0.019078702 19 6 -0.008474536 0.019022221 0.019963801 20 1 -0.001812948 -0.000669415 0.002565144 21 1 0.001067493 0.000769409 0.000779718 22 6 0.000183091 -0.009473410 0.008480591 23 1 0.000902163 -0.000557812 -0.001049440 24 1 0.000636265 0.003096281 0.001161709 25 6 0.010916536 0.015748116 -0.007589980 26 1 0.000856274 0.001173146 0.000983809 27 1 0.002526970 -0.000529408 -0.002623425 ------------------------------------------------------------------- Cartesian Forces: Max 0.037835558 RMS 0.013078859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038602824 RMS 0.005582718 Search for a local minimum. Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.56D-02 DEPred=-9.96D-02 R= 6.59D-01 SS= 1.41D+00 RLast= 1.24D+00 DXNew= 1.4270D+00 3.7195D+00 Trust test= 6.59D-01 RLast= 1.24D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.816 exceeds DXMaxT= 1.427 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22445957 RMS(Int)= 0.10383462 Iteration 2 RMS(Cart)= 0.05092955 RMS(Int)= 0.06595170 Iteration 3 RMS(Cart)= 0.04923204 RMS(Int)= 0.04393476 Iteration 4 RMS(Cart)= 0.04018828 RMS(Int)= 0.02751083 Iteration 5 RMS(Cart)= 0.03592305 RMS(Int)= 0.02035250 Iteration 6 RMS(Cart)= 0.00062518 RMS(Int)= 0.02034943 Iteration 7 RMS(Cart)= 0.00000754 RMS(Int)= 0.02034943 Iteration 8 RMS(Cart)= 0.00000018 RMS(Int)= 0.02034943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79822 0.01506 -0.09197 0.00000 -0.08234 2.71589 R2 2.67840 0.00545 0.01930 0.00000 0.01174 2.69013 R3 2.29421 0.00719 -0.02318 0.00000 -0.02318 2.27102 R4 2.51727 0.03860 -0.01178 0.00000 0.00893 2.52620 R5 2.04428 0.01017 -0.08255 0.00000 -0.08255 1.96173 R6 4.93992 0.00657 1.38282 0.00000 1.41615 6.35607 R7 2.82044 0.00884 0.04643 0.00000 0.04598 2.86643 R8 4.11717 0.00481 0.13608 0.00000 0.14132 4.25848 R9 4.73634 0.01855 0.75076 0.00000 0.72028 5.45662 R10 2.05548 0.00274 0.07785 0.00000 0.07857 2.13404 R11 2.64336 0.01025 -0.01724 0.00000 -0.03358 2.60979 R12 2.30544 -0.00282 0.00880 0.00000 0.00880 2.31424 R13 2.12116 -0.00002 0.09849 0.00000 0.11092 2.23208 R14 2.84243 0.00255 0.06599 0.00000 0.05810 2.90053 R15 2.19088 -0.00340 -0.08215 0.00000 -0.08215 2.10873 R16 4.88896 0.00547 0.27237 0.00000 0.26502 5.15398 R17 2.83567 0.00531 0.07250 0.00000 0.06488 2.90054 R18 2.13081 -0.00106 0.01468 0.00000 0.01468 2.14548 R19 2.12827 -0.00122 -0.00051 0.00000 -0.00051 2.12776 R20 2.88639 -0.00935 -0.00528 0.00000 -0.01075 2.87564 R21 2.17074 0.00683 -0.04558 0.00000 -0.04558 2.12516 R22 2.07641 0.01641 -0.09646 0.00000 -0.09646 1.97995 R23 2.78719 0.02592 -0.16413 0.00000 -0.16207 2.62511 R24 2.81957 0.01318 -0.06416 0.00000 -0.06525 2.75433 R25 2.13238 0.00110 0.00408 0.00000 0.00408 2.13646 R26 2.12362 0.00056 -0.01444 0.00000 -0.01444 2.10918 R27 2.87921 -0.00548 -0.06505 0.00000 -0.07046 2.80876 R28 2.12576 -0.00105 0.00182 0.00000 0.00182 2.12758 R29 2.13195 -0.00001 0.02032 0.00000 0.02032 2.15227 R30 2.12441 0.00025 -0.01534 0.00000 -0.01534 2.10907 R31 2.13017 0.00088 -0.00193 0.00000 -0.00193 2.12825 A1 1.88158 0.00084 -0.02770 0.00000 -0.01323 1.86835 A2 2.38453 -0.00310 0.04157 0.00000 0.03433 2.41886 A3 2.01707 0.00226 -0.01376 0.00000 -0.02110 1.99597 A4 1.89424 -0.00523 0.05129 0.00000 0.01868 1.91292 A5 2.07592 0.00313 0.02851 0.00000 -0.05787 2.01805 A6 2.19582 0.00627 0.24297 0.00000 0.15639 2.35221 A7 1.88477 -0.00339 -0.02367 0.00000 -0.01215 1.87262 A8 2.37478 0.00169 -0.09319 0.00000 -0.09939 2.27539 A9 2.19933 0.00399 0.19799 0.00000 0.16986 2.36919 A10 1.51962 0.00097 0.00618 0.00000 -0.01716 1.50246 A11 2.13723 0.00059 -0.08076 0.00000 -0.10218 2.03505 A12 1.19711 -0.00464 -0.15998 0.00000 -0.13374 1.06337 A13 1.88538 0.00127 -0.03446 0.00000 -0.03537 1.85002 A14 2.34728 -0.00013 0.01831 0.00000 0.01859 2.36587 A15 2.05044 -0.00115 0.01605 0.00000 0.01664 2.06708 A16 1.86803 0.00656 0.02539 0.00000 0.02085 1.88888 A17 1.62708 0.00774 0.31199 0.00000 0.30152 1.92860 A18 2.03962 -0.00370 0.06841 0.00000 0.01059 2.05022 A19 1.59547 0.00564 0.11534 0.00000 0.11692 1.71238 A20 0.86812 -0.00481 -0.20205 0.00000 -0.17430 0.69382 A21 2.06812 -0.00664 -0.15996 0.00000 -0.15497 1.91315 A22 1.81224 -0.00155 0.10012 0.00000 0.09711 1.90935 A23 2.06894 -0.00042 -0.04411 0.00000 -0.05555 2.01339 A24 2.04517 0.00777 -0.03381 0.00000 -0.04751 1.99766 A25 2.29423 0.00059 -0.06007 0.00000 -0.04034 2.25389 A26 1.78301 -0.00024 0.05503 0.00000 0.06631 1.84932 A27 1.38924 -0.00332 -0.03961 0.00000 -0.05330 1.33594 A28 1.89215 -0.00165 0.03730 0.00000 0.02746 1.91961 A29 1.89209 -0.00060 0.02921 0.00000 0.04521 1.93730 A30 2.06486 0.00258 -0.02147 0.00000 -0.03340 2.03146 A31 1.85073 0.00044 -0.02242 0.00000 -0.02578 1.82495 A32 1.84319 0.00152 -0.02440 0.00000 -0.00223 1.84096 A33 1.90923 -0.00241 0.00001 0.00000 -0.01310 1.89613 A34 1.28356 0.00648 0.24514 0.00000 0.22615 1.50971 A35 1.57460 0.00745 0.28236 0.00000 0.32697 1.90156 A36 1.78262 0.00163 0.12645 0.00000 0.11777 1.90040 A37 1.78257 0.00102 0.11169 0.00000 0.09439 1.87696 A38 2.06799 -0.00497 -0.16760 0.00000 -0.24355 1.82444 A39 2.04131 -0.00438 -0.10021 0.00000 -0.19422 1.84709 A40 2.06838 0.00417 0.08589 0.00000 0.03695 2.10534 A41 1.86396 0.00218 -0.03086 0.00000 -0.02577 1.83819 A42 1.91366 0.00227 0.05192 0.00000 0.04769 1.96135 A43 2.08136 -0.00530 0.00635 0.00000 0.00609 2.08744 A44 1.84687 -0.00121 -0.00634 0.00000 -0.00587 1.84099 A45 1.84203 0.00255 0.02226 0.00000 0.02109 1.86312 A46 1.90077 -0.00009 -0.04622 0.00000 -0.04489 1.85589 A47 2.08257 -0.00193 0.08344 0.00000 0.07206 2.15463 A48 1.90933 -0.00073 -0.01809 0.00000 -0.00999 1.89934 A49 1.87925 0.00031 0.02743 0.00000 0.02795 1.90719 A50 1.90075 0.00090 -0.01993 0.00000 -0.02179 1.87895 A51 1.82763 0.00216 -0.07356 0.00000 -0.06785 1.75978 A52 1.84946 -0.00048 -0.00853 0.00000 -0.01212 1.83734 A53 2.08713 -0.00518 0.06590 0.00000 0.06970 2.15683 A54 1.90465 -0.00051 -0.06616 0.00000 -0.06602 1.83862 A55 1.84272 0.00257 0.01876 0.00000 0.01672 1.85944 A56 1.90506 0.00199 0.03178 0.00000 0.02087 1.92593 A57 1.85556 0.00281 -0.06069 0.00000 -0.05067 1.80489 A58 1.85412 -0.00126 0.00403 0.00000 0.00463 1.85875 D1 0.05162 0.00176 0.12665 0.00000 0.11679 0.16840 D2 -2.61774 -0.00761 -0.41506 0.00000 -0.35675 -2.97449 D3 -3.09514 0.00264 0.14414 0.00000 0.11769 -2.97745 D4 0.51869 -0.00673 -0.39758 0.00000 -0.35585 0.16284 D5 -0.12007 -0.00103 -0.13060 0.00000 -0.12258 -0.24265 D6 3.02545 -0.00168 -0.14444 0.00000 -0.12342 2.90203 D7 0.03473 -0.00215 -0.07156 0.00000 -0.06869 -0.03396 D8 1.86803 -0.00352 -0.15223 0.00000 -0.15952 1.70851 D9 -2.74020 -0.00537 -0.26217 0.00000 -0.30510 -3.04529 D10 2.66324 0.00662 0.40117 0.00000 0.44605 3.10929 D11 -1.78665 0.00525 0.32050 0.00000 0.35521 -1.43144 D12 -0.11169 0.00340 0.21056 0.00000 0.20964 0.09795 D13 -0.11110 0.00196 -0.00510 0.00000 -0.00470 -0.11580 D14 3.01607 0.00083 -0.01625 0.00000 -0.01426 3.00181 D15 -2.51720 0.00066 0.10158 0.00000 0.11156 -2.40565 D16 0.60997 -0.00047 0.09043 0.00000 0.10200 0.71197 D17 2.67968 0.00596 0.26792 0.00000 0.24457 2.92424 D18 -0.47633 0.00482 0.25677 0.00000 0.23501 -0.24133 D19 0.06689 0.00354 0.23861 0.00000 0.22841 0.29530 D20 2.04107 0.00022 0.16945 0.00000 0.16440 2.20548 D21 -2.03125 0.00202 0.12969 0.00000 0.10858 -1.92267 D22 -1.89009 -0.00081 0.16344 0.00000 0.19710 -1.69300 D23 1.66748 -0.00386 -0.08436 0.00000 -0.07974 1.58774 D24 0.41659 -0.00109 -0.00991 0.00000 -0.02516 0.39143 D25 0.14044 0.00011 0.08674 0.00000 0.07784 0.21828 D26 -2.98956 0.00102 0.09564 0.00000 0.08534 -2.90422 D27 -1.36978 0.00101 0.22806 0.00000 0.22885 -1.14093 D28 3.05819 0.00039 0.05071 0.00000 0.04403 3.10221 D29 0.47743 0.00180 0.07427 0.00000 0.08262 0.56006 D30 1.23148 -0.00142 -0.06290 0.00000 -0.05297 1.17851 D31 -2.02149 -0.00357 -0.14140 0.00000 -0.15072 -2.17221 D32 -0.01978 -0.00422 -0.13401 0.00000 -0.14138 -0.16116 D33 2.16572 -0.00605 -0.12461 0.00000 -0.14628 2.01943 D34 -0.29689 0.00095 0.06037 0.00000 0.05483 -0.24206 D35 1.70482 0.00030 0.06776 0.00000 0.06417 1.76899 D36 -2.39287 -0.00153 0.07717 0.00000 0.05927 -2.33360 D37 -3.01092 0.00331 0.08057 0.00000 0.06096 -2.94996 D38 -1.00921 0.00266 0.08796 0.00000 0.07030 -0.93891 D39 1.17629 0.00084 0.09737 0.00000 0.06540 1.24169 D40 1.65322 0.00330 0.17636 0.00000 0.17659 1.82981 D41 -2.62825 0.00265 0.18375 0.00000 0.18593 -2.44232 D42 -0.44276 0.00082 0.19315 0.00000 0.18103 -0.26173 D43 -1.86099 0.00321 0.18090 0.00000 0.18812 -1.67287 D44 -0.07514 -0.00330 0.21781 0.00000 0.20353 0.12839 D45 -2.64966 0.00057 0.19734 0.00000 0.17284 -2.47682 D46 1.93883 0.00382 0.15406 0.00000 0.12614 2.06498 D47 -2.19627 0.00409 0.08721 0.00000 0.07693 -2.11934 D48 0.00773 0.00305 0.11174 0.00000 0.09888 0.10660 D49 2.01004 0.00227 0.10724 0.00000 0.09422 2.10426 D50 0.40329 -0.00188 -0.18317 0.00000 -0.17637 0.22692 D51 2.60729 -0.00293 -0.15864 0.00000 -0.15443 2.45287 D52 -1.67358 -0.00370 -0.16314 0.00000 -0.15908 -1.83266 D53 2.36993 -0.00042 -0.04173 0.00000 -0.03755 2.33238 D54 -1.70926 -0.00147 -0.01720 0.00000 -0.01560 -1.72486 D55 0.29306 -0.00225 -0.02170 0.00000 -0.02026 0.27280 D56 -1.63631 -0.00023 -0.11061 0.00000 -0.09192 -1.72823 D57 0.56769 -0.00128 -0.08608 0.00000 -0.06997 0.49772 D58 2.57000 -0.00205 -0.09058 0.00000 -0.07463 2.49537 D59 0.08086 -0.00035 0.08074 0.00000 0.05907 0.13993 D60 -2.12868 0.00172 0.04186 0.00000 0.03550 -2.09318 D61 2.16795 0.00211 0.05801 0.00000 0.05205 2.22000 D62 -2.04023 -0.00111 0.06565 0.00000 0.04681 -1.99342 D63 2.03340 0.00096 0.02677 0.00000 0.02325 2.05665 D64 0.04686 0.00135 0.04291 0.00000 0.03980 0.08665 D65 2.25797 -0.00127 0.10423 0.00000 0.08333 2.34131 D66 0.04842 0.00079 0.06535 0.00000 0.05977 0.10819 D67 -1.93812 0.00119 0.08150 0.00000 0.07632 -1.86181 D68 -0.23296 0.00098 0.04501 0.00000 0.03310 -0.19986 D69 1.76037 0.00183 0.04738 0.00000 0.03531 1.79568 D70 -2.31567 -0.00067 0.03635 0.00000 0.02223 -2.29344 D71 -1.92518 -0.00728 -0.33265 0.00000 -0.30471 -2.22989 D72 0.06815 -0.00643 -0.33029 0.00000 -0.30250 -0.23436 D73 2.27530 -0.00893 -0.34132 0.00000 -0.31558 1.95972 D74 1.70769 0.00515 0.28358 0.00000 0.27306 1.98075 D75 -2.58217 0.00600 0.28594 0.00000 0.27526 -2.30690 D76 -0.37502 0.00350 0.27492 0.00000 0.26219 -0.11283 D77 2.27281 0.00147 -0.03118 0.00000 -0.02146 2.25136 D78 -1.80101 -0.00177 -0.04009 0.00000 -0.03519 -1.83621 D79 0.19224 -0.00084 -0.05078 0.00000 -0.04633 0.14591 D80 -2.32562 0.00942 0.33618 0.00000 0.32427 -2.00135 D81 -0.11626 0.00618 0.32727 0.00000 0.31053 0.19427 D82 1.87699 0.00711 0.31657 0.00000 0.29940 2.17639 D83 0.33213 -0.00304 -0.27867 0.00000 -0.27229 0.05984 D84 2.54149 -0.00628 -0.28758 0.00000 -0.28603 2.25546 D85 -1.74844 -0.00534 -0.29828 0.00000 -0.29716 -2.04561 D86 0.00573 -0.00077 -0.05287 0.00000 -0.04248 -0.03675 D87 -2.20231 0.00103 -0.07784 0.00000 -0.06906 -2.27137 D88 2.10884 0.00015 -0.02163 0.00000 -0.01719 2.09165 D89 -2.08814 -0.00229 -0.03435 0.00000 -0.02957 -2.11771 D90 1.98700 -0.00049 -0.05933 0.00000 -0.05614 1.93086 D91 0.01497 -0.00137 -0.00311 0.00000 -0.00428 0.01069 D92 2.21894 -0.00212 -0.01746 0.00000 -0.01263 2.20632 D93 0.01090 -0.00031 -0.04243 0.00000 -0.03920 -0.02830 D94 -1.96114 -0.00120 0.01379 0.00000 0.01267 -1.94847 Item Value Threshold Converged? Maximum Force 0.038603 0.000450 NO RMS Force 0.005583 0.000300 NO Maximum Displacement 1.080634 0.001800 NO RMS Displacement 0.285955 0.001200 NO Predicted change in Energy=-3.920804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151593 -0.902955 0.350906 2 6 0 0.961270 -0.703603 1.131220 3 6 0 0.760097 0.604990 1.316050 4 6 0 1.913981 1.336139 0.656657 5 8 0 2.802744 0.359165 0.253058 6 1 0 0.462198 -1.567657 1.417576 7 1 0 -0.578990 2.045587 0.216160 8 8 0 2.182521 2.505706 0.412228 9 8 0 2.721430 -1.799609 -0.210841 10 6 0 -1.389736 1.459559 -0.411868 11 6 0 -0.892014 0.590458 -1.574982 12 1 0 -1.941853 2.340479 -0.817288 13 1 0 0.031961 1.236153 1.904899 14 1 0 -1.409258 0.897560 -2.537866 15 1 0 0.202164 0.768410 -1.772199 16 6 0 -1.927024 -1.512015 -0.391045 17 1 0 -2.671563 -2.198423 -0.880130 18 1 0 -1.261009 -2.084238 0.180578 19 6 0 -2.589336 -0.717952 0.536611 20 1 0 -3.690211 -0.879034 0.335838 21 1 0 -2.424286 -1.062200 1.585421 22 6 0 -2.364817 0.751321 0.538680 23 1 0 -2.129902 1.059380 1.595795 24 1 0 -3.421304 1.129483 0.343750 25 6 0 -1.126016 -0.907818 -1.448267 26 1 0 -0.110047 -1.368902 -1.477033 27 1 0 -1.650804 -1.231170 -2.390824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437185 0.000000 3 C 2.267523 1.336806 0.000000 4 C 2.272331 2.300743 1.516847 0.000000 5 O 1.423558 2.300363 2.315769 1.381039 0.000000 6 H 2.105627 1.038105 2.195324 3.334472 3.247598 7 H 4.020962 3.281430 2.253493 2.629117 3.779087 8 O 3.409353 3.508286 2.540257 1.224641 2.240011 9 O 1.201774 2.469923 3.458369 3.352229 2.209551 10 C 4.324847 3.547903 2.887519 3.474410 4.385188 11 C 3.899086 3.526015 3.329827 3.661947 4.128736 12 H 5.351714 4.635865 3.855332 4.248373 5.251899 13 H 3.388733 2.285792 1.129288 2.260554 3.342891 14 H 4.926106 4.652453 4.432196 4.630469 5.081346 15 H 3.331864 3.342590 3.142496 3.025224 3.321470 16 C 4.190055 3.363490 3.823154 4.895200 5.127074 17 H 5.143590 4.413331 4.945566 5.990164 6.147634 18 H 3.615286 2.783594 3.550509 4.691076 4.742315 19 C 4.748171 3.600079 3.684618 4.951118 5.505916 20 H 5.841873 4.722254 4.792535 6.034641 6.610480 21 H 4.742157 3.434659 3.604495 5.043332 5.578289 22 C 4.813507 3.678419 3.223478 4.320191 5.190284 23 H 4.871520 3.588772 2.938848 4.160718 5.159868 24 H 5.931951 4.815316 4.324879 5.348448 6.272192 25 C 3.738953 3.324488 3.672528 4.325232 4.464852 26 H 2.945078 2.897124 3.529124 3.995819 3.803127 27 H 4.699259 4.416565 4.787989 5.346579 5.417874 6 7 8 9 10 6 H 0.000000 7 H 3.947531 0.000000 8 O 4.534592 2.806438 0.000000 9 O 2.794579 5.085335 4.383420 0.000000 10 C 3.992563 1.181167 3.812424 5.250168 0.000000 11 C 3.930236 2.328856 4.131578 4.542056 1.534893 12 H 5.103686 1.735619 4.306910 6.265326 1.115894 13 H 2.878183 1.969844 2.909423 4.574434 2.727368 14 H 5.022466 3.097090 4.918339 5.454571 2.199111 15 H 3.962259 2.488966 3.422241 3.921640 2.205070 16 C 2.997097 3.852587 5.803076 4.660827 3.019828 17 H 3.936722 4.857194 6.881944 5.448979 3.904251 18 H 2.183223 4.185913 5.742747 4.011739 3.595282 19 C 3.287851 3.432394 5.760040 5.471097 2.660865 20 H 4.345902 4.271701 6.778737 6.500420 3.364560 21 H 2.935209 3.865014 5.943821 5.499884 3.379160 22 C 3.760603 2.228973 4.875668 5.739245 1.534902 23 H 3.694871 2.298114 4.699967 5.913812 2.176856 24 H 4.848635 2.989026 5.770749 6.827909 2.192528 25 C 3.342285 3.433971 5.104900 4.138762 2.597719 26 H 2.957318 3.839993 4.882393 3.131455 3.282129 27 H 4.368285 4.322300 6.042824 4.918524 3.350290 11 12 13 14 15 11 C 0.000000 12 H 2.176886 0.000000 13 H 3.657898 3.539178 0.000000 14 H 1.135341 2.307825 4.682938 0.000000 15 H 1.125960 2.824901 3.710634 1.788744 0.000000 16 C 2.625518 3.876031 4.081839 3.268482 3.411945 17 H 3.380454 4.597614 5.182831 3.731838 4.225659 18 H 3.220582 4.586655 3.958541 4.037701 3.753907 19 C 3.008598 3.406798 3.544282 3.668088 3.915654 20 H 3.693311 3.840796 4.559664 4.076420 4.723185 21 H 3.881659 4.193325 3.379000 4.676797 4.639287 22 C 2.581200 2.131424 2.801100 3.224843 3.453961 23 H 3.435998 2.738531 2.190992 4.199127 4.106895 24 H 3.220154 2.236805 3.791254 3.522191 4.211548 25 C 1.521725 3.408102 4.145026 2.127638 2.163038 26 H 2.111909 4.189306 4.271293 2.819604 2.180070 27 H 2.135343 3.913745 5.231884 2.147430 2.795444 16 17 18 19 20 16 C 0.000000 17 H 1.124588 0.000000 18 H 1.047744 1.768559 0.000000 19 C 1.389151 2.050783 1.938543 0.000000 20 H 2.009441 2.063252 2.716182 1.130567 0.000000 21 H 2.087108 2.726003 2.090779 1.116132 1.788176 22 C 2.485708 3.287568 3.063825 1.486330 2.110893 23 H 3.255882 4.127576 3.555299 2.119401 2.789176 24 H 3.122549 3.624218 3.875759 2.035284 2.026454 25 C 1.457527 2.092165 2.013783 2.473276 3.123933 26 H 2.121617 2.757855 2.141050 3.259659 4.042777 27 H 2.038207 2.063910 2.737110 3.116747 3.423137 21 22 23 24 25 21 H 0.000000 22 C 2.094770 0.000000 23 H 2.141931 1.125868 0.000000 24 H 2.709108 1.138933 1.800070 0.000000 25 C 3.303423 2.869727 3.760847 3.553910 0.000000 26 H 3.850766 3.693567 4.406659 4.530079 1.116073 27 H 4.054300 3.608612 4.622693 4.023090 1.126220 26 27 26 H 0.000000 27 H 1.796640 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896563 1.201384 -0.201443 2 6 0 0.865363 0.720652 -1.079522 3 6 0 0.852586 -0.616031 -1.066761 4 6 0 1.977858 -1.069038 -0.156061 5 8 0 2.673976 0.073586 0.186137 6 1 0 0.312750 1.452479 -1.566051 7 1 0 -0.448697 -2.052387 0.082923 8 8 0 2.347056 -2.138875 0.311793 9 8 0 2.266173 2.243591 0.269147 10 6 0 -1.406947 -1.500727 0.498356 11 6 0 -1.192380 -0.406138 1.552743 12 1 0 -1.901863 -2.380905 0.973292 13 1 0 0.299451 -1.425008 -1.627911 14 1 0 -1.803433 -0.636784 2.481407 15 1 0 -0.125183 -0.395180 1.911572 16 6 0 -2.289981 1.327527 -0.085251 17 1 0 -3.175099 1.966131 0.185763 18 1 0 -1.621785 1.897074 -0.657001 19 6 0 -2.709501 0.318028 -0.942370 20 1 0 -3.839182 0.348911 -0.909955 21 1 0 -2.436261 0.522100 -2.005123 22 6 0 -2.311489 -1.088078 -0.671025 23 1 0 -1.889746 -1.513612 -1.624247 24 1 0 -3.331681 -1.579424 -0.548728 25 6 0 -1.584454 1.007810 1.149415 26 1 0 -0.646619 1.607864 1.227011 27 1 0 -2.276008 1.389989 1.951951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1736363 0.5860360 0.4847975 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.9513850861 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.103835835137 A.U. after 14 cycles Convg = 0.7621D-08 -V/T = 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033768674 0.023195475 -0.009128678 2 6 -0.020820319 0.011848194 0.010818306 3 6 -0.006412164 0.043210701 0.024168106 4 6 -0.009427821 0.013877770 0.004870449 5 8 0.022925451 0.000174087 -0.020022978 6 1 -0.030398198 -0.031028986 0.017884393 7 1 -0.014490852 -0.025803480 -0.022614583 8 8 -0.004446639 -0.014061820 0.006111485 9 8 0.014697796 -0.030187661 -0.014737934 10 6 0.000053814 -0.005807745 0.009558319 11 6 -0.010427304 0.009549470 0.013976636 12 1 -0.004302012 0.002035048 -0.008362459 13 1 0.010819306 -0.021124973 -0.010616707 14 1 0.001059551 0.004214591 0.008660632 15 1 -0.002810553 0.001834599 0.005227562 16 6 0.016423168 -0.048441308 -0.057691390 17 1 -0.002067769 -0.009082143 -0.002842515 18 1 0.040464766 -0.047890841 0.028999523 19 6 -0.065701151 0.056081031 0.063206917 20 1 -0.008063432 0.001986848 0.006999339 21 1 0.000854949 -0.006445230 0.009086514 22 6 -0.004799920 0.036111879 -0.002117900 23 1 0.002707547 0.003160362 -0.002072409 24 1 0.008826859 0.011354118 -0.001258567 25 6 0.020752024 0.025879787 -0.050149087 26 1 0.006024562 -0.006230855 0.001083286 27 1 0.004789664 0.001591080 -0.009036261 ------------------------------------------------------------------- Cartesian Forces: Max 0.065701151 RMS 0.022405574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.133370701 RMS 0.015171852 Search for a local minimum. Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.59220 0.00412 0.00531 0.00773 0.00788 Eigenvalues --- 0.00921 0.01076 0.01302 0.01392 0.01489 Eigenvalues --- 0.01687 0.01741 0.01925 0.02589 0.02700 Eigenvalues --- 0.03011 0.03479 0.04008 0.04127 0.04236 Eigenvalues --- 0.04454 0.04922 0.04945 0.05478 0.06093 Eigenvalues --- 0.06896 0.07154 0.07452 0.07758 0.08760 Eigenvalues --- 0.09371 0.09573 0.09733 0.09851 0.10062 Eigenvalues --- 0.10223 0.11199 0.12354 0.13045 0.13222 Eigenvalues --- 0.15742 0.17082 0.20144 0.21719 0.22176 Eigenvalues --- 0.24058 0.24598 0.24828 0.25020 0.25122 Eigenvalues --- 0.25412 0.25659 0.28307 0.28710 0.28897 Eigenvalues --- 0.29162 0.30025 0.30566 0.31028 0.31069 Eigenvalues --- 0.31084 0.31114 0.31172 0.31216 0.31295 Eigenvalues --- 0.31371 0.31587 0.32456 0.33915 0.35910 Eigenvalues --- 0.43691 0.45534 0.52579 0.94613 0.96664 RFO step: Lambda=-2.59227332D+00 EMin=-2.59219788D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 8.38D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.55D-03. Quartic linear search produced a step of -0.46812. Iteration 1 RMS(Cart)= 0.09104522 RMS(Int)= 0.03654553 Iteration 2 RMS(Cart)= 0.03529781 RMS(Int)= 0.01667134 Iteration 3 RMS(Cart)= 0.03126578 RMS(Int)= 0.00374322 Iteration 4 RMS(Cart)= 0.00046904 RMS(Int)= 0.00373514 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00373514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71589 0.05797 0.03854 0.04334 0.08101 2.79690 R2 2.69013 0.00951 -0.00549 0.00609 0.00131 2.69145 R3 2.27102 0.03638 0.01085 -0.01703 -0.00617 2.26485 R4 2.52620 0.01731 -0.00418 0.35622 0.35004 2.87624 R5 1.96173 0.04537 0.03864 0.00426 0.04290 2.00463 R6 6.35607 0.00061 -0.66293 -0.01679 -0.68551 5.67057 R7 2.86643 0.00225 -0.02153 0.07268 0.05122 2.91765 R8 4.25848 0.00472 -0.06615 0.09043 0.02575 4.28424 R9 5.45662 0.00532 -0.33718 0.16087 -0.17296 5.28366 R10 2.13404 -0.01940 -0.03678 0.08064 0.04413 2.17818 R11 2.60979 0.02313 0.01572 0.05783 0.07516 2.68494 R12 2.31424 -0.01562 -0.00412 0.03578 0.03166 2.34589 R13 2.23208 -0.02686 -0.05193 0.07860 0.02591 2.25799 R14 2.90053 -0.01914 -0.02720 0.10963 0.08266 2.98319 R15 2.10873 0.00677 0.03845 -0.02226 0.01620 2.12493 R16 5.15398 0.00011 -0.12406 0.06008 -0.06328 5.09070 R17 2.90054 -0.01566 -0.03037 0.13230 0.10133 3.00188 R18 2.14548 -0.00669 -0.00687 0.00944 0.00257 2.14805 R19 2.12776 -0.00336 0.00024 -0.00679 -0.00655 2.12120 R20 2.87564 -0.00139 0.00503 -0.05286 -0.04713 2.82851 R21 2.12516 0.00815 0.02134 0.07044 0.09178 2.21694 R22 1.97995 0.06770 0.04516 0.02903 0.07419 2.05414 R23 2.62511 0.13337 0.07587 -0.02319 0.05377 2.67889 R24 2.75433 0.05257 0.03054 0.06182 0.09343 2.84776 R25 2.13646 0.00633 -0.00191 -0.00586 -0.00777 2.12869 R26 2.10918 0.01065 0.00676 -0.02107 -0.01431 2.09487 R27 2.80876 0.03024 0.03298 -0.13432 -0.10088 2.70788 R28 2.12758 -0.00052 -0.00085 -0.00787 -0.00873 2.11886 R29 2.15227 -0.00420 -0.00951 0.01217 0.00266 2.15493 R30 2.10907 0.00803 0.00718 -0.01718 -0.01000 2.09908 R31 2.12825 0.00487 0.00090 -0.00536 -0.00446 2.12379 A1 1.86835 -0.00022 0.00619 0.01174 0.01625 1.88460 A2 2.41886 -0.00490 -0.01607 -0.02499 -0.04024 2.37862 A3 1.99597 0.00512 0.00988 0.01329 0.02393 2.01990 A4 1.91292 -0.00780 -0.00874 -0.03696 -0.04334 1.86959 A5 2.01805 0.01582 0.02709 -0.02732 0.01183 2.02988 A6 2.35221 -0.00802 -0.07321 0.06436 -0.00790 2.34431 A7 1.87262 0.00010 0.00569 -0.04263 -0.03657 1.83605 A8 2.27539 -0.00269 0.04653 0.02325 0.06807 2.34346 A9 2.36919 -0.00485 -0.07951 0.07416 -0.00258 2.36660 A10 1.50246 0.00156 0.00803 0.02299 0.03740 1.53986 A11 2.03505 0.00476 0.04783 -0.03068 0.02152 2.05658 A12 1.06337 0.00296 0.06261 -0.05489 0.00169 1.06506 A13 1.85002 0.01608 0.01656 -0.01148 0.00453 1.85454 A14 2.36587 -0.01081 -0.00870 0.02421 0.01580 2.38167 A15 2.06708 -0.00529 -0.00779 -0.01262 -0.02018 2.04690 A16 1.88888 -0.00718 -0.00976 0.08334 0.07250 1.96138 A17 1.92860 0.01182 -0.14115 0.01453 -0.12499 1.80361 A18 2.05022 -0.01233 -0.00496 0.00946 0.01645 2.06666 A19 1.71238 0.00676 -0.05473 0.03245 -0.02286 1.68952 A20 0.69382 -0.00128 0.08160 -0.02854 0.04752 0.74134 A21 1.91315 -0.00667 0.07254 -0.04745 0.02357 1.93672 A22 1.90935 -0.00638 -0.04546 -0.00547 -0.04981 1.85954 A23 2.01339 -0.00316 0.02600 0.00542 0.03319 2.04658 A24 1.99766 0.02273 0.02224 0.02299 0.04762 2.04527 A25 2.25389 0.00505 0.01888 0.00612 0.02093 2.27482 A26 1.84932 -0.00678 -0.03104 -0.01205 -0.04407 1.80525 A27 1.33594 -0.00285 0.02495 -0.01790 0.00952 1.34546 A28 1.91961 -0.01206 -0.01285 0.02601 0.01735 1.93695 A29 1.93730 -0.01031 -0.02116 0.03022 0.00502 1.94232 A30 2.03146 0.02658 0.01564 -0.07560 -0.05902 1.97243 A31 1.82495 0.00608 0.01207 -0.01760 -0.00538 1.81957 A32 1.84096 -0.00238 0.00104 0.02822 0.02431 1.86527 A33 1.89613 -0.00943 0.00613 0.01392 0.02359 1.91972 A34 1.50971 0.00581 -0.10587 0.03910 -0.06290 1.44681 A35 1.90156 -0.00731 -0.15306 -0.02181 -0.18014 1.72142 A36 1.90040 0.00670 -0.05513 -0.04424 -0.09522 1.80518 A37 1.87696 0.00542 -0.04419 -0.03967 -0.07703 1.79993 A38 1.82444 0.01215 0.11401 -0.00248 0.10899 1.93343 A39 1.84709 0.00365 0.09092 0.01645 0.10616 1.95325 A40 2.10534 -0.02051 -0.01730 0.08696 0.07155 2.17688 A41 1.83819 0.00951 0.01206 0.01484 0.02585 1.86405 A42 1.96135 -0.00073 -0.02233 0.02102 -0.00092 1.96043 A43 2.08744 -0.01017 -0.00285 -0.05757 -0.05882 2.02862 A44 1.84099 -0.00374 0.00275 -0.00898 -0.00654 1.83446 A45 1.86312 -0.00093 -0.00987 0.02831 0.01832 1.88144 A46 1.85589 0.00638 0.02101 0.00770 0.02754 1.88343 A47 2.15463 -0.00468 -0.03373 0.01793 -0.01615 2.13848 A48 1.89934 -0.00122 0.00468 -0.00251 0.00120 1.90054 A49 1.90719 -0.00824 -0.01308 0.00072 -0.01188 1.89531 A50 1.87895 0.00357 0.01020 -0.01627 -0.00506 1.87389 A51 1.75978 0.01173 0.03176 -0.00490 0.02703 1.78681 A52 1.83734 -0.00002 0.00567 0.00380 0.00997 1.84731 A53 2.15683 -0.01388 -0.03263 -0.00085 -0.03290 2.12393 A54 1.83862 0.00773 0.03091 -0.01788 0.01163 1.85025 A55 1.85944 -0.00136 -0.00783 0.01441 0.00750 1.86694 A56 1.92593 -0.00049 -0.00977 0.01160 0.00461 1.93054 A57 1.80489 0.01208 0.02372 -0.00700 0.01336 1.81825 A58 1.85875 -0.00352 -0.00217 0.00106 -0.00109 1.85766 D1 0.16840 -0.00257 -0.05467 -0.03173 -0.08223 0.08618 D2 -2.97449 -0.00158 0.16700 0.02289 0.17379 -2.80069 D3 -2.97745 -0.00009 -0.05509 -0.01818 -0.06463 -3.04208 D4 0.16284 0.00090 0.16658 0.03644 0.19139 0.35424 D5 -0.24265 0.00536 0.05738 0.00892 0.06641 -0.17625 D6 2.90203 0.00358 0.05778 -0.00081 0.05308 2.95511 D7 -0.03396 0.00118 0.03216 0.02570 0.05694 0.02299 D8 1.70851 0.00220 0.07468 0.02939 0.10716 1.81566 D9 -3.04529 0.00049 0.14282 0.02210 0.17701 -2.86829 D10 3.10929 -0.00010 -0.20880 -0.04354 -0.26592 2.84337 D11 -1.43144 0.00092 -0.16628 -0.03985 -0.21571 -1.64715 D12 0.09795 -0.00079 -0.09814 -0.04714 -0.14586 -0.04791 D13 -0.11580 0.00121 0.00220 -0.00709 -0.00759 -0.12339 D14 3.00181 0.00027 0.00668 -0.00196 0.00222 3.00403 D15 -2.40565 0.00349 -0.05222 -0.03220 -0.08556 -2.49121 D16 0.71197 0.00255 -0.04775 -0.02707 -0.07576 0.63621 D17 2.92424 0.00099 -0.11449 0.00504 -0.10332 2.82092 D18 -0.24133 0.00005 -0.11001 0.01016 -0.09351 -0.33484 D19 0.29530 -0.00171 -0.10692 0.03962 -0.06845 0.22686 D20 2.20548 -0.00081 -0.07696 0.00830 -0.06503 2.14045 D21 -1.92267 0.00260 -0.05083 -0.02110 -0.06558 -1.98825 D22 -1.69300 -0.00555 -0.09227 0.02181 -0.08147 -1.77446 D23 1.58774 -0.00595 0.03733 0.01767 0.05312 1.64086 D24 0.39143 -0.00655 0.01178 0.00330 0.01745 0.40887 D25 0.21828 -0.00201 -0.03644 0.00227 -0.03048 0.18780 D26 -2.90422 -0.00111 -0.03995 -0.00241 -0.03859 -2.94281 D27 -1.14093 -0.01170 -0.10713 0.02649 -0.07982 -1.22075 D28 3.10221 -0.00322 -0.02061 0.00781 -0.01182 3.09039 D29 0.56006 -0.00312 -0.03868 0.01390 -0.02870 0.53136 D30 1.17851 0.00320 0.02480 0.02045 0.04031 1.21882 D31 -2.17221 0.00287 0.07056 -0.04317 0.02874 -2.14348 D32 -0.16116 -0.00290 0.06618 -0.03152 0.03564 -0.12553 D33 2.01943 -0.00329 0.06848 -0.04749 0.02521 2.04464 D34 -0.24206 -0.00003 -0.02567 -0.00052 -0.02471 -0.26677 D35 1.76899 -0.00580 -0.03004 0.01113 -0.01780 1.75119 D36 -2.33360 -0.00619 -0.02775 -0.00484 -0.02823 -2.36183 D37 -2.94996 0.00696 -0.02854 -0.01353 -0.03735 -2.98731 D38 -0.93891 0.00118 -0.03291 -0.00189 -0.03045 -0.96936 D39 1.24169 0.00080 -0.03061 -0.01786 -0.04087 1.20081 D40 1.82981 0.00156 -0.08267 -0.00483 -0.08681 1.74300 D41 -2.44232 -0.00421 -0.08704 0.00681 -0.07991 -2.52223 D42 -0.26173 -0.00459 -0.08474 -0.00916 -0.09033 -0.35206 D43 -1.67287 0.00437 -0.08807 -0.02147 -0.11166 -1.78452 D44 0.12839 -0.01180 -0.09528 -0.01848 -0.11020 0.01818 D45 -2.47682 0.00095 -0.08091 -0.03109 -0.10674 -2.58356 D46 2.06498 0.01247 -0.05905 -0.00084 -0.05445 2.01053 D47 -2.11934 0.00200 -0.03601 0.02809 -0.00460 -2.12394 D48 0.10660 0.00171 -0.04629 0.01740 -0.02571 0.08090 D49 2.10426 -0.00337 -0.04411 0.02093 -0.01959 2.08467 D50 0.22692 -0.00098 0.08256 0.01672 0.09817 0.32508 D51 2.45287 -0.00126 0.07229 0.00603 0.07706 2.52992 D52 -1.83266 -0.00635 0.07447 0.00956 0.08317 -1.74949 D53 2.33238 -0.00002 0.01758 0.01530 0.03227 2.36465 D54 -1.72486 -0.00031 0.00730 0.00460 0.01116 -1.71369 D55 0.27280 -0.00539 0.00948 0.00814 0.01728 0.29008 D56 -1.72823 0.00530 0.04303 0.01950 0.05948 -1.66875 D57 0.49772 0.00502 0.03276 0.00881 0.03837 0.53609 D58 2.49537 -0.00007 0.03494 0.01235 0.04448 2.53986 D59 0.13993 -0.00343 -0.02765 -0.00989 -0.03062 0.10932 D60 -2.09318 0.00115 -0.01662 -0.00745 -0.02134 -2.11452 D61 2.22000 0.00230 -0.02437 -0.00691 -0.02855 2.19146 D62 -1.99342 -0.00311 -0.02191 -0.01643 -0.03292 -2.02634 D63 2.05665 0.00146 -0.01088 -0.01399 -0.02364 2.03301 D64 0.08665 0.00262 -0.01863 -0.01345 -0.03085 0.05580 D65 2.34131 -0.00485 -0.03901 -0.01571 -0.04953 2.29178 D66 0.10819 -0.00028 -0.02798 -0.01327 -0.04025 0.06795 D67 -1.86181 0.00088 -0.03573 -0.01273 -0.04746 -1.90926 D68 -0.19986 0.00107 -0.01550 -0.00265 -0.01564 -0.21550 D69 1.79568 0.00175 -0.01653 0.00548 -0.00882 1.78686 D70 -2.29344 0.00110 -0.01041 -0.01498 -0.02195 -2.31539 D71 -2.22989 0.00023 0.14264 0.04402 0.18514 -2.04476 D72 -0.23436 0.00091 0.14161 0.05215 0.19196 -0.04240 D73 1.95972 0.00026 0.14773 0.03169 0.17883 2.13854 D74 1.98075 -0.00179 -0.12782 -0.02958 -0.15911 1.82164 D75 -2.30690 -0.00111 -0.12886 -0.02145 -0.15229 -2.45919 D76 -0.11283 -0.00176 -0.12274 -0.04191 -0.16542 -0.27825 D77 2.25136 0.00132 0.01005 0.00773 0.01630 2.26765 D78 -1.83621 -0.00043 0.01647 -0.00768 0.00844 -1.82777 D79 0.14591 0.00147 0.02169 -0.00513 0.01607 0.16198 D80 -2.00135 -0.00272 -0.15180 -0.02801 -0.18047 -2.18182 D81 0.19427 -0.00448 -0.14537 -0.04342 -0.18833 0.00594 D82 2.17639 -0.00258 -0.14015 -0.04087 -0.18070 1.99569 D83 0.05984 0.00331 0.12747 0.03768 0.16823 0.22807 D84 2.25546 0.00155 0.13390 0.02227 0.16037 2.41583 D85 -2.04561 0.00346 0.13911 0.02482 0.16800 -1.87761 D86 -0.03675 0.00324 0.01989 0.01400 0.03167 -0.00508 D87 -2.27137 0.00550 0.03233 0.01898 0.04972 -2.22165 D88 2.09165 -0.00040 0.00805 0.02201 0.02924 2.12089 D89 -2.11771 -0.00189 0.01384 0.00927 0.02211 -2.09561 D90 1.93086 0.00038 0.02628 0.01425 0.04016 1.97102 D91 0.01069 -0.00552 0.00200 0.01727 0.01968 0.03037 D92 2.20632 -0.00008 0.00591 0.00357 0.00828 2.21459 D93 -0.02830 0.00219 0.01835 0.00855 0.02633 -0.00197 D94 -1.94847 -0.00371 -0.00593 0.01157 0.00586 -1.94261 Item Value Threshold Converged? Maximum Force 0.133371 0.000450 NO RMS Force 0.015172 0.000300 NO Maximum Displacement 0.360369 0.001800 NO RMS Displacement 0.109195 0.001200 NO Predicted change in Energy=-4.869140D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.149106 -1.060147 0.381213 2 6 0 0.864144 -0.871402 1.091007 3 6 0 0.655541 0.627986 1.248889 4 6 0 1.873897 1.280797 0.560971 5 8 0 2.754181 0.219031 0.219717 6 1 0 0.457055 -1.730026 1.562550 7 1 0 -0.659023 2.160173 0.217306 8 8 0 2.223451 2.431219 0.252103 9 8 0 2.759443 -1.985686 -0.074073 10 6 0 -1.431684 1.489574 -0.399969 11 6 0 -0.896323 0.681052 -1.645668 12 1 0 -2.046833 2.337409 -0.808860 13 1 0 -0.025411 1.301659 1.890025 14 1 0 -1.467451 0.960143 -2.588010 15 1 0 0.168593 0.949018 -1.878344 16 6 0 -1.740140 -1.406777 -0.300213 17 1 0 -2.480864 -2.168213 -0.798047 18 1 0 -1.111828 -2.115465 0.233232 19 6 0 -2.564220 -0.687376 0.601432 20 1 0 -3.630360 -0.943746 0.343511 21 1 0 -2.432428 -1.021203 1.650285 22 6 0 -2.437955 0.739734 0.573976 23 1 0 -2.246354 1.079044 1.625338 24 1 0 -3.499858 1.074366 0.327490 25 6 0 -1.026915 -0.800951 -1.481416 26 1 0 0.001740 -1.210793 -1.569378 27 1 0 -1.597712 -1.180610 -2.371987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480054 0.000000 3 C 2.415241 1.522040 0.000000 4 C 2.363910 2.435672 1.543952 0.000000 5 O 1.424252 2.349560 2.372916 1.420810 0.000000 6 H 2.169639 1.060806 2.387048 3.475005 3.298305 7 H 4.275852 3.503403 2.267121 2.703163 3.926576 8 O 3.494544 3.668621 2.589127 1.241394 2.275192 9 O 1.198507 2.488213 3.606649 3.443455 2.224212 10 C 4.464681 3.614974 2.795992 3.448747 4.418117 11 C 4.051500 3.605377 3.284746 3.592084 4.125446 12 H 5.528612 4.730723 3.802536 4.285439 5.347450 13 H 3.547276 2.480309 1.152643 2.318230 3.418793 14 H 5.096797 4.725045 4.397637 4.602554 5.123939 15 H 3.614523 3.551727 3.181158 2.994728 3.408813 16 C 3.963675 3.000735 3.504177 4.585407 4.807546 17 H 4.904598 4.054543 4.673939 5.718964 5.842985 18 H 3.430639 2.487556 3.417846 4.533935 4.516202 19 C 4.733169 3.468029 3.537829 4.855123 5.408574 20 H 5.780761 4.556814 4.653923 5.940768 6.490743 21 H 4.754210 3.347031 3.523704 5.003024 5.521378 22 C 4.931313 3.710382 3.168234 4.345686 5.230192 23 H 5.044210 3.710114 2.960770 4.260288 5.265050 24 H 6.039025 4.838748 4.279670 5.382785 6.313179 25 C 3.691027 3.193498 3.510994 4.113360 4.269767 26 H 2.904940 2.817193 3.428001 3.775100 3.580669 27 H 4.651157 4.260126 4.632376 5.168446 5.254988 6 7 8 9 10 6 H 0.000000 7 H 4.264851 0.000000 8 O 4.706739 2.895398 0.000000 9 O 2.836352 5.381352 4.461248 0.000000 10 C 4.217183 1.194879 3.830392 5.454281 0.000000 11 C 4.235279 2.390561 4.049396 4.790201 1.578634 12 H 5.332641 1.735063 4.401109 6.506100 1.124466 13 H 3.087252 1.984062 3.002678 4.734948 2.693880 14 H 5.307342 3.156489 4.883959 5.732749 2.251466 15 H 4.370382 2.558044 3.310312 4.310497 2.244700 16 C 2.898627 3.762947 5.544846 4.542303 2.914437 17 H 3.794179 4.804682 6.662445 5.293229 3.826049 18 H 2.092139 4.299577 5.638863 3.885617 3.674174 19 C 3.337509 3.447588 5.724461 5.521169 2.650386 20 H 4.337194 4.298731 6.757651 6.487650 3.362734 21 H 2.976447 3.914019 5.962494 5.555103 3.392496 22 C 3.931675 2.304226 4.969248 5.904306 1.588524 23 H 3.899133 2.381390 4.867577 6.110530 2.221281 24 H 5.004713 3.043266 5.882432 6.978827 2.231354 25 C 3.511563 3.433548 4.900703 4.209599 2.565125 26 H 3.207162 3.871983 4.638754 3.231304 3.273255 27 H 4.472640 4.329712 5.876431 4.991328 3.323598 11 12 13 14 15 11 C 0.000000 12 H 2.183446 0.000000 13 H 3.693883 3.527450 0.000000 14 H 1.136700 2.323342 4.716875 0.000000 15 H 1.122493 2.824807 3.789802 1.783364 0.000000 16 C 2.623224 3.791004 3.882404 3.303133 3.418118 17 H 3.368611 4.526492 5.029413 3.744007 4.231288 18 H 3.375976 4.667791 3.949937 4.188703 3.935643 19 C 3.115113 3.377267 3.473080 3.753633 4.036749 20 H 3.751235 3.821190 4.519869 4.110570 4.790746 21 H 4.015046 4.180472 3.353639 4.777034 4.806070 22 C 2.703127 2.148901 2.805016 3.314908 3.584936 23 H 3.560964 2.747473 2.247711 4.286389 4.257307 24 H 3.290357 2.235588 3.816407 3.555821 4.282400 25 C 1.496785 3.367768 4.097633 2.126046 2.156197 26 H 2.095570 4.167105 4.275584 2.812311 2.188169 27 H 2.117846 3.875762 5.176731 2.155564 2.810486 16 17 18 19 20 16 C 0.000000 17 H 1.173157 0.000000 18 H 1.087003 1.714811 0.000000 19 C 1.417607 2.039208 2.069892 0.000000 20 H 2.049808 2.030718 2.779944 1.126457 0.000000 21 H 2.105320 2.704128 2.224732 1.108559 1.774458 22 C 2.420467 3.215657 3.166525 1.432948 2.075825 23 H 3.184856 4.058629 3.664696 2.066316 2.765906 24 H 3.105912 3.580433 3.985799 2.013504 2.022391 25 C 1.506969 2.109589 2.162215 2.591228 3.182558 26 H 2.164101 2.770366 2.303881 3.401548 4.113710 27 H 2.088944 2.057330 2.810196 3.165223 3.400249 21 22 23 24 25 21 H 0.000000 22 C 2.063824 0.000000 23 H 2.108621 1.121251 0.000000 24 H 2.698259 1.140339 1.804357 0.000000 25 C 3.439699 2.930764 3.830579 3.592270 0.000000 26 H 4.040711 3.788223 4.528078 4.591432 1.110783 27 H 4.111062 3.615582 4.637390 3.998782 1.123863 26 27 26 H 0.000000 27 H 1.789787 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994949 1.165744 -0.161338 2 6 0 0.812110 0.884481 -1.005342 3 6 0 0.672579 -0.628716 -1.091200 4 6 0 1.819105 -1.190804 -0.223258 5 8 0 2.616932 -0.076626 0.151950 6 1 0 0.437637 1.696834 -1.575572 7 1 0 -0.707126 -2.147951 -0.127781 8 8 0 2.165590 -2.306136 0.197504 9 8 0 2.515542 2.140103 0.303449 10 6 0 -1.570032 -1.473089 0.349391 11 6 0 -1.215732 -0.571568 1.595913 12 1 0 -2.202509 -2.318907 0.735382 13 1 0 0.096309 -1.365666 -1.764553 14 1 0 -1.887436 -0.816724 2.479541 15 1 0 -0.178733 -0.782857 1.970054 16 6 0 -1.957318 1.397751 0.029663 17 1 0 -2.777007 2.157404 0.386501 18 1 0 -1.292220 2.097914 -0.469330 19 6 0 -2.642582 0.594075 -0.915921 20 1 0 -3.739807 0.822830 -0.803349 21 1 0 -2.395624 0.870103 -1.960776 22 6 0 -2.474646 -0.822770 -0.782937 23 1 0 -2.146355 -1.215945 -1.780355 24 1 0 -3.547239 -1.184023 -0.643601 25 6 0 -1.373171 0.891750 1.323375 26 1 0 -0.376473 1.346530 1.506700 27 1 0 -2.059508 1.300613 2.113843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1326339 0.5951499 0.4898972 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.6105291026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.592114323557E-01 A.U. after 14 cycles Convg = 0.9611D-08 -V/T = 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028785812 0.065000508 0.013857823 2 6 0.004606797 0.163660721 0.019856833 3 6 0.046790341 -0.108045697 -0.003113186 4 6 -0.009130248 -0.012898978 -0.000883814 5 8 -0.001416729 0.015814401 -0.006581955 6 1 -0.022051503 -0.006507758 0.007883238 7 1 -0.017291394 -0.036398832 -0.024307231 8 8 -0.016417497 -0.052775703 0.016646019 9 8 0.021618671 -0.032659644 -0.013439085 10 6 -0.012810703 -0.002807590 0.001907911 11 6 -0.019459266 0.028270285 0.039090349 12 1 -0.001871487 -0.001966284 -0.005441392 13 1 0.017477874 -0.034524768 -0.023502007 14 1 0.000392854 0.004993489 0.012141582 15 1 -0.001749857 0.002958361 0.006878094 16 6 0.010573778 -0.069080793 -0.071606699 17 1 0.010558269 0.006058066 0.002192049 18 1 0.025345257 -0.010703217 0.012618270 19 6 -0.036376388 -0.008902065 0.029183083 20 1 -0.009044088 -0.002510986 0.003404296 21 1 0.002873221 -0.010223451 0.013209468 22 6 0.015555199 0.092038996 -0.020390469 23 1 0.004622022 0.009442497 -0.000989494 24 1 0.010129751 0.013320502 -0.001733654 25 6 -0.003249404 -0.001612153 -0.004247640 26 1 0.007415450 -0.008984569 0.003556583 27 1 0.001694889 -0.000955339 -0.006188972 ------------------------------------------------------------------- Cartesian Forces: Max 0.163660721 RMS 0.032084710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.161996776 RMS 0.019393851 Search for a local minimum. Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.82731. Iteration 1 RMS(Cart)= 0.07567805 RMS(Int)= 0.02633911 Iteration 2 RMS(Cart)= 0.03181899 RMS(Int)= 0.00868748 Iteration 3 RMS(Cart)= 0.01714965 RMS(Int)= 0.00054734 Iteration 4 RMS(Cart)= 0.00006086 RMS(Int)= 0.00054584 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79690 -0.00071 -0.06702 0.00000 -0.06725 2.72965 R2 2.69145 -0.02429 -0.00109 0.00000 -0.00077 2.69067 R3 2.26485 0.04134 0.00511 0.00000 0.00511 2.26996 R4 2.87624 -0.16200 -0.28959 0.00000 -0.29008 2.58616 R5 2.00463 0.01723 -0.03549 0.00000 -0.03549 1.96914 R6 5.67057 0.00493 0.56713 0.00000 0.56704 6.23760 R7 2.91765 -0.03934 -0.04237 0.00000 -0.04243 2.87521 R8 4.28424 0.00146 -0.02131 0.00000 -0.02177 4.26247 R9 5.28366 0.00473 0.14309 0.00000 0.14372 5.42738 R10 2.17818 -0.03628 -0.03651 0.00000 -0.03644 2.14174 R11 2.68494 -0.03736 -0.06218 0.00000 -0.06173 2.62321 R12 2.34589 -0.05767 -0.02619 0.00000 -0.02619 2.31970 R13 2.25799 -0.03527 -0.02144 0.00000 -0.02182 2.23618 R14 2.98319 -0.04696 -0.06838 0.00000 -0.06821 2.91498 R15 2.12493 0.00152 -0.01340 0.00000 -0.01340 2.11153 R16 5.09070 -0.00030 0.05236 0.00000 0.05229 5.14299 R17 3.00188 -0.05051 -0.08383 0.00000 -0.08360 2.91828 R18 2.14805 -0.00904 -0.00212 0.00000 -0.00212 2.14593 R19 2.12120 -0.00238 0.00542 0.00000 0.00542 2.12663 R20 2.82851 0.01825 0.03899 0.00000 0.03897 2.86748 R21 2.21694 -0.01153 -0.07593 0.00000 -0.07593 2.14101 R22 2.05414 0.02782 -0.06138 0.00000 -0.06138 1.99276 R23 2.67889 0.08924 -0.04449 0.00000 -0.04468 2.63421 R24 2.84776 -0.00350 -0.07730 0.00000 -0.07749 2.77026 R25 2.12869 0.00835 0.00643 0.00000 0.00643 2.13512 R26 2.09487 0.01592 0.01184 0.00000 0.01184 2.10671 R27 2.70788 0.08461 0.08346 0.00000 0.08350 2.79138 R28 2.11886 0.00272 0.00722 0.00000 0.00722 2.12608 R29 2.15493 -0.00515 -0.00220 0.00000 -0.00220 2.15273 R30 2.09908 0.00990 0.00827 0.00000 0.00827 2.10735 R31 2.12379 0.00437 0.00369 0.00000 0.00369 2.12748 A1 1.88460 0.00349 -0.01345 0.00000 -0.01379 1.87081 A2 2.37862 -0.00259 0.03329 0.00000 0.03348 2.41209 A3 2.01990 -0.00088 -0.01980 0.00000 -0.01962 2.00029 A4 1.86959 0.00881 0.03585 0.00000 0.03669 1.90628 A5 2.02988 0.00938 -0.00979 0.00000 -0.00734 2.02254 A6 2.34431 -0.01696 0.00654 0.00000 0.00895 2.35327 A7 1.83605 0.01187 0.03026 0.00000 0.02995 1.86600 A8 2.34346 -0.00630 -0.05631 0.00000 -0.05619 2.28726 A9 2.36660 -0.01118 0.00214 0.00000 0.00259 2.36919 A10 1.53986 -0.00533 -0.03094 0.00000 -0.03080 1.50906 A11 2.05658 0.00008 -0.01781 0.00000 -0.01715 2.03943 A12 1.06506 0.00648 -0.00140 0.00000 -0.00132 1.06374 A13 1.85454 0.01966 -0.00374 0.00000 -0.00376 1.85079 A14 2.38167 -0.01135 -0.01307 0.00000 -0.01307 2.36861 A15 2.04690 -0.00831 0.01670 0.00000 0.01671 2.06360 A16 1.96138 -0.04386 -0.05998 0.00000 -0.05963 1.90175 A17 1.80361 0.01407 0.10340 0.00000 0.10329 1.90691 A18 2.06666 -0.01129 -0.01361 0.00000 -0.01317 2.05349 A19 1.68952 0.00531 0.01892 0.00000 0.01883 1.70835 A20 0.74134 0.00027 -0.03932 0.00000 -0.03926 0.70209 A21 1.93672 -0.00281 -0.01950 0.00000 -0.01907 1.91765 A22 1.85954 -0.00240 0.04121 0.00000 0.04103 1.90057 A23 2.04658 -0.00637 -0.02746 0.00000 -0.02726 2.01931 A24 2.04527 0.01401 -0.03939 0.00000 -0.03897 2.00631 A25 2.27482 0.00565 -0.01731 0.00000 -0.01734 2.25747 A26 1.80525 -0.00371 0.03646 0.00000 0.03619 1.84144 A27 1.34546 -0.00104 -0.00787 0.00000 -0.00775 1.33771 A28 1.93695 -0.01599 -0.01435 0.00000 -0.01457 1.92239 A29 1.94232 -0.01293 -0.00415 0.00000 -0.00409 1.93823 A30 1.97243 0.03334 0.04883 0.00000 0.04899 2.02142 A31 1.81957 0.00839 0.00445 0.00000 0.00454 1.82411 A32 1.86527 -0.00297 -0.02011 0.00000 -0.02011 1.84516 A33 1.91972 -0.01181 -0.01951 0.00000 -0.01958 1.90014 A34 1.44681 0.00751 0.05204 0.00000 0.05216 1.49897 A35 1.72142 -0.00140 0.14904 0.00000 0.14781 1.86923 A36 1.80518 0.01128 0.07878 0.00000 0.07838 1.88355 A37 1.79993 0.00607 0.06373 0.00000 0.06326 1.86319 A38 1.93343 0.01404 -0.09017 0.00000 -0.08666 1.84677 A39 1.95325 0.00360 -0.08782 0.00000 -0.08422 1.86902 A40 2.17688 -0.02743 -0.05919 0.00000 -0.05749 2.11939 A41 1.86405 0.00344 -0.02139 0.00000 -0.02134 1.84271 A42 1.96043 -0.00495 0.00076 0.00000 0.00078 1.96120 A43 2.02862 -0.00077 0.04866 0.00000 0.04846 2.07708 A44 1.83446 -0.00179 0.00541 0.00000 0.00543 1.83989 A45 1.88144 -0.00096 -0.01516 0.00000 -0.01515 1.86629 A46 1.88343 0.00493 -0.02278 0.00000 -0.02262 1.86080 A47 2.13848 -0.01075 0.01336 0.00000 0.01365 2.15213 A48 1.90054 -0.00370 -0.00099 0.00000 -0.00102 1.89952 A49 1.89531 -0.00758 0.00983 0.00000 0.00970 1.90501 A50 1.87389 0.01044 0.00419 0.00000 0.00411 1.87800 A51 1.78681 0.01403 -0.02236 0.00000 -0.02245 1.76436 A52 1.84731 -0.00068 -0.00825 0.00000 -0.00821 1.83910 A53 2.12393 -0.00743 0.02722 0.00000 0.02697 2.15089 A54 1.85025 0.00758 -0.00962 0.00000 -0.00945 1.84081 A55 1.86694 0.00029 -0.00621 0.00000 -0.00623 1.86071 A56 1.93054 -0.00536 -0.00381 0.00000 -0.00384 1.92670 A57 1.81825 0.00721 -0.01105 0.00000 -0.01088 1.80737 A58 1.85766 -0.00191 0.00091 0.00000 0.00088 1.85854 D1 0.08618 0.00315 0.06803 0.00000 0.06783 0.15401 D2 -2.80069 0.00240 -0.14378 0.00000 -0.14403 -2.94473 D3 -3.04208 0.00033 0.05347 0.00000 0.05338 -2.98869 D4 0.35424 -0.00043 -0.15834 0.00000 -0.15848 0.19575 D5 -0.17625 0.00251 -0.05494 0.00000 -0.05526 -0.23151 D6 2.95511 0.00465 -0.04391 0.00000 -0.04422 2.91090 D7 0.02299 -0.00192 -0.04711 0.00000 -0.04706 -0.02408 D8 1.81566 -0.00038 -0.08865 0.00000 -0.08867 1.72699 D9 -2.86829 -0.00691 -0.14644 0.00000 -0.14606 -3.01435 D10 2.84337 0.00610 0.22000 0.00000 0.21978 3.06314 D11 -1.64715 0.00763 0.17846 0.00000 0.17817 -1.46898 D12 -0.04791 0.00111 0.12067 0.00000 0.12078 0.07287 D13 -0.12339 -0.00159 0.00628 0.00000 0.00653 -0.11686 D14 3.00403 -0.00195 -0.00184 0.00000 -0.00172 3.00232 D15 -2.49121 0.00423 0.07079 0.00000 0.07078 -2.42043 D16 0.63621 0.00387 0.06267 0.00000 0.06254 0.69875 D17 2.82092 0.00002 0.08548 0.00000 0.08562 2.90654 D18 -0.33484 -0.00034 0.07736 0.00000 0.07738 -0.25746 D19 0.22686 -0.00772 0.05663 0.00000 0.05698 0.28384 D20 2.14045 0.00182 0.05380 0.00000 0.05335 2.19379 D21 -1.98825 0.00295 0.05426 0.00000 0.05442 -1.93384 D22 -1.77446 -0.00413 0.06740 0.00000 0.06758 -1.70688 D23 1.64086 -0.01050 -0.04394 0.00000 -0.04378 1.59707 D24 0.40887 -0.00803 -0.01443 0.00000 -0.01398 0.39489 D25 0.18780 -0.00268 0.02521 0.00000 0.02514 0.21294 D26 -2.94281 -0.00231 0.03192 0.00000 0.03192 -2.91089 D27 -1.22075 -0.00888 0.06604 0.00000 0.06600 -1.15475 D28 3.09039 -0.00534 0.00978 0.00000 0.00984 3.10023 D29 0.53136 -0.00705 0.02374 0.00000 0.02366 0.55502 D30 1.21882 -0.00292 -0.03335 0.00000 -0.03314 1.18568 D31 -2.14348 0.00225 -0.02377 0.00000 -0.02377 -2.16725 D32 -0.12553 -0.00514 -0.02948 0.00000 -0.02949 -0.15502 D33 2.04464 -0.00550 -0.02086 0.00000 -0.02087 2.02377 D34 -0.26677 0.00177 0.02044 0.00000 0.02041 -0.24636 D35 1.75119 -0.00562 0.01473 0.00000 0.01468 1.76587 D36 -2.36183 -0.00598 0.02336 0.00000 0.02330 -2.33853 D37 -2.98731 0.00598 0.03090 0.00000 0.03086 -2.95644 D38 -0.96936 -0.00141 0.02519 0.00000 0.02514 -0.94422 D39 1.20081 -0.00176 0.03382 0.00000 0.03376 1.23457 D40 1.74300 0.00338 0.07182 0.00000 0.07178 1.81478 D41 -2.52223 -0.00401 0.06611 0.00000 0.06605 -2.45617 D42 -0.35206 -0.00436 0.07474 0.00000 0.07467 -0.27739 D43 -1.78452 0.00335 0.09237 0.00000 0.09216 -1.69237 D44 0.01818 -0.00720 0.09117 0.00000 0.09100 0.10918 D45 -2.58356 0.00173 0.08831 0.00000 0.08828 -2.49529 D46 2.01053 0.00821 0.04505 0.00000 0.04518 2.05570 D47 -2.12394 0.00167 0.00380 0.00000 0.00380 -2.12014 D48 0.08090 0.00371 0.02127 0.00000 0.02132 0.10222 D49 2.08467 -0.00309 0.01621 0.00000 0.01623 2.10090 D50 0.32508 -0.00353 -0.08121 0.00000 -0.08128 0.24380 D51 2.52992 -0.00149 -0.06375 0.00000 -0.06376 2.46616 D52 -1.74949 -0.00828 -0.06881 0.00000 -0.06885 -1.81834 D53 2.36465 -0.00169 -0.02670 0.00000 -0.02673 2.33792 D54 -1.71369 0.00035 -0.00924 0.00000 -0.00921 -1.72291 D55 0.29008 -0.00645 -0.01429 0.00000 -0.01430 0.27577 D56 -1.66875 0.00439 -0.04921 0.00000 -0.04923 -1.71798 D57 0.53609 0.00643 -0.03174 0.00000 -0.03171 0.50438 D58 2.53986 -0.00036 -0.03680 0.00000 -0.03680 2.50306 D59 0.10932 -0.00432 0.02533 0.00000 0.02511 0.13442 D60 -2.11452 0.00203 0.01765 0.00000 0.01751 -2.09700 D61 2.19146 0.00062 0.02362 0.00000 0.02346 2.21492 D62 -2.02634 -0.00313 0.02724 0.00000 0.02709 -1.99926 D63 2.03301 0.00322 0.01956 0.00000 0.01949 2.05250 D64 0.05580 0.00180 0.02553 0.00000 0.02544 0.08124 D65 2.29178 -0.00572 0.04097 0.00000 0.04090 2.33268 D66 0.06795 0.00063 0.03330 0.00000 0.03331 0.10125 D67 -1.90926 -0.00078 0.03926 0.00000 0.03925 -1.87001 D68 -0.21550 0.00389 0.01294 0.00000 0.01307 -0.20242 D69 1.78686 0.00120 0.00729 0.00000 0.00747 1.79433 D70 -2.31539 0.00305 0.01816 0.00000 0.01824 -2.29715 D71 -2.04476 -0.00454 -0.15317 0.00000 -0.15393 -2.19868 D72 -0.04240 -0.00724 -0.15881 0.00000 -0.15953 -0.20193 D73 2.13854 -0.00539 -0.14795 0.00000 -0.14876 1.98978 D74 1.82164 0.00538 0.13163 0.00000 0.13230 1.95394 D75 -2.45919 0.00268 0.12599 0.00000 0.12670 -2.33249 D76 -0.27825 0.00453 0.13685 0.00000 0.13746 -0.14078 D77 2.26765 0.00178 -0.01348 0.00000 -0.01365 2.25400 D78 -1.82777 0.00084 -0.00698 0.00000 -0.00717 -1.83494 D79 0.16198 0.00003 -0.01329 0.00000 -0.01345 0.14853 D80 -2.18182 0.00436 0.14930 0.00000 0.15002 -2.03180 D81 0.00594 0.00342 0.15581 0.00000 0.15650 0.16244 D82 1.99569 0.00261 0.14949 0.00000 0.15021 2.14591 D83 0.22807 -0.00222 -0.13918 0.00000 -0.13992 0.08815 D84 2.41583 -0.00316 -0.13267 0.00000 -0.13344 2.28239 D85 -1.87761 -0.00396 -0.13899 0.00000 -0.13972 -2.01733 D86 -0.00508 0.00216 -0.02620 0.00000 -0.02611 -0.03119 D87 -2.22165 0.00619 -0.04113 0.00000 -0.04111 -2.26276 D88 2.12089 -0.00269 -0.02419 0.00000 -0.02413 2.09676 D89 -2.09561 -0.00106 -0.01829 0.00000 -0.01824 -2.11385 D90 1.97102 0.00296 -0.03322 0.00000 -0.03324 1.93778 D91 0.03037 -0.00591 -0.01628 0.00000 -0.01627 0.01410 D92 2.21459 -0.00091 -0.00685 0.00000 -0.00677 2.20782 D93 -0.00197 0.00311 -0.02178 0.00000 -0.02177 -0.02374 D94 -1.94261 -0.00576 -0.00484 0.00000 -0.00480 -1.94741 Item Value Threshold Converged? Maximum Force 0.161997 0.000450 NO RMS Force 0.019394 0.000300 NO Maximum Displacement 0.295504 0.001800 NO RMS Displacement 0.090265 0.001200 NO Predicted change in Energy=-3.929619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.153469 -0.926918 0.355293 2 6 0 0.946607 -0.728414 1.123774 3 6 0 0.742282 0.612818 1.303321 4 6 0 1.906784 1.330998 0.637659 5 8 0 2.795308 0.339283 0.245271 6 1 0 0.463209 -1.594453 1.443335 7 1 0 -0.595005 2.066379 0.214029 8 8 0 2.188255 2.497824 0.380497 9 8 0 2.731281 -1.829433 -0.187391 10 6 0 -1.399179 1.463846 -0.410900 11 6 0 -0.894020 0.604138 -1.587821 12 1 0 -1.963663 2.338180 -0.817622 13 1 0 0.021250 1.251269 1.900819 14 1 0 -1.421939 0.905372 -2.547035 15 1 0 0.195336 0.798865 -1.792331 16 6 0 -1.893130 -1.497243 -0.372910 17 1 0 -2.637238 -2.197311 -0.862645 18 1 0 -1.232850 -2.093403 0.193343 19 6 0 -2.584365 -0.714158 0.550186 20 1 0 -3.679949 -0.893061 0.339790 21 1 0 -2.424591 -1.054900 1.599567 22 6 0 -2.378621 0.748570 0.545076 23 1 0 -2.151060 1.063814 1.600832 24 1 0 -3.436743 1.117980 0.341022 25 6 0 -1.108264 -0.892008 -1.453058 26 1 0 -0.089228 -1.343196 -1.492758 27 1 0 -1.642142 -1.226025 -2.386259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444466 0.000000 3 C 2.293686 1.368536 0.000000 4 C 2.288836 2.323667 1.521497 0.000000 5 O 1.423843 2.308558 2.325770 1.388144 0.000000 6 H 2.118116 1.042025 2.229245 3.360251 3.257818 7 H 4.066189 3.318896 2.255600 2.641816 3.805004 8 O 3.425011 3.535924 2.548664 1.227534 2.246352 9 O 1.201210 2.473147 3.484671 3.368802 2.212380 10 C 4.350185 3.558642 2.872047 3.470808 4.391915 11 C 3.925177 3.537845 3.322087 3.650423 4.128137 12 H 5.383992 4.652170 3.846740 4.255892 5.270022 13 H 3.417529 2.319316 1.133362 2.270939 3.356777 14 H 4.956242 4.664129 4.426588 4.626428 5.089461 15 H 3.380074 3.376485 3.149099 3.019449 3.335100 16 C 4.150965 3.300797 3.769284 4.843505 5.073108 17 H 5.103738 4.352868 4.899938 5.945419 6.097077 18 H 3.585257 2.734763 3.529424 4.667038 4.706030 19 C 4.746611 3.577285 3.659871 4.935659 5.490318 20 H 5.833537 4.695398 4.769926 6.020527 6.592159 21 H 4.745864 3.420226 3.591396 5.037716 5.570028 22 C 4.835609 3.684225 3.214561 4.325794 5.198745 23 H 4.903402 3.610430 2.943355 4.179137 5.179677 24 H 5.952502 4.820334 4.318038 5.355991 6.281242 25 C 3.729646 3.299897 3.645086 4.289915 4.431510 26 H 2.935689 2.880477 3.512188 3.959048 3.764576 27 H 4.691720 4.389711 4.762333 5.317642 5.391299 6 7 8 9 10 6 H 0.000000 7 H 4.004086 0.000000 8 O 4.566414 2.821416 0.000000 9 O 2.803326 5.138352 4.398013 0.000000 10 C 4.032352 1.183334 3.816425 5.287375 0.000000 11 C 3.982936 2.339706 4.118342 4.585442 1.542539 12 H 5.144632 1.735340 4.324280 6.309412 1.117375 13 H 2.915948 1.972165 2.925951 4.603869 2.721553 14 H 5.072076 3.107287 4.913232 5.504209 2.208050 15 H 4.033517 2.501341 3.402847 3.989336 2.212018 16 C 2.976664 3.837842 5.760719 4.640037 3.002245 17 H 3.910723 4.848608 6.846537 5.423311 3.891135 18 H 2.165190 4.208451 5.728730 3.991112 3.612035 19 C 3.295503 3.435396 5.755304 5.481236 2.659334 20 H 4.344597 4.276796 6.777579 6.500661 3.364589 21 H 2.941923 3.874208 5.948640 5.511455 3.381941 22 C 3.791125 2.242209 4.893192 5.770070 1.544285 23 H 3.731701 2.312936 4.730249 5.950284 2.184587 24 H 4.876680 2.998510 5.791902 6.856455 2.199245 25 C 3.369280 3.434337 5.071482 4.150034 2.592446 26 H 2.998159 3.846315 4.842463 3.145740 3.281139 27 H 4.385662 4.324109 6.016139 4.932134 3.346114 11 12 13 14 15 11 C 0.000000 12 H 2.178129 0.000000 13 H 3.664302 3.537114 0.000000 14 H 1.135576 2.310254 4.688906 0.000000 15 H 1.125362 2.825034 3.724825 1.787876 0.000000 16 C 2.624886 3.861763 4.048334 3.274354 3.412998 17 H 3.378284 4.585456 5.157227 3.733733 4.226684 18 H 3.250243 4.603810 3.959175 4.066703 3.787853 19 C 3.027581 3.401902 3.532186 3.683326 3.937431 20 H 3.703875 3.837468 4.553442 4.082490 4.735650 21 H 3.905701 4.191450 3.375101 4.694921 4.669628 22 C 2.602720 2.134478 2.801808 3.240521 3.477248 23 H 3.458174 2.740082 2.200923 4.214443 4.133924 24 H 3.232632 2.236361 3.795846 3.527820 4.224337 25 C 1.517404 3.401412 4.137382 2.127382 2.161835 26 H 2.109227 4.185910 4.273151 2.818453 2.181547 27 H 2.132296 3.907371 5.223302 2.148764 2.798081 16 17 18 19 20 16 C 0.000000 17 H 1.132975 0.000000 18 H 1.054523 1.760174 0.000000 19 C 1.393963 2.049056 1.963733 0.000000 20 H 2.016358 2.057709 2.729572 1.129858 0.000000 21 H 2.090164 2.722647 2.115704 1.114824 1.785821 22 C 2.474283 3.275176 3.084367 1.477136 2.104887 23 H 3.243640 4.115826 3.576612 2.110165 2.785155 24 H 3.119588 3.616514 3.897683 2.031509 2.025694 25 C 1.465961 2.095272 2.041937 2.494693 3.134943 26 H 2.128814 2.760237 2.171087 3.285577 4.056369 27 H 2.046979 2.062768 2.752128 3.126099 3.419775 21 22 23 24 25 21 H 0.000000 22 C 2.089634 0.000000 23 H 2.136298 1.125071 0.000000 24 H 2.707359 1.139176 1.800843 0.000000 25 C 3.328328 2.880598 3.773448 3.560982 0.000000 26 H 3.885808 3.710738 4.428900 4.541585 1.115160 27 H 4.065503 3.610284 4.625932 4.019081 1.125813 26 27 26 H 0.000000 27 H 1.795442 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912883 1.197234 -0.195584 2 6 0 0.854247 0.746858 -1.069044 3 6 0 0.822444 -0.621308 -1.070136 4 6 0 1.952307 -1.091070 -0.165875 5 8 0 2.665202 0.048463 0.180808 6 1 0 0.330285 1.494300 -1.571647 7 1 0 -0.490546 -2.073391 0.050241 8 8 0 2.318599 -2.168024 0.295470 9 8 0 2.308442 2.229923 0.273451 10 6 0 -1.434524 -1.499200 0.473902 11 6 0 -1.194920 -0.432963 1.562550 12 1 0 -1.953285 -2.375557 0.933698 13 1 0 0.265247 -1.419867 -1.650088 14 1 0 -1.816830 -0.667506 2.483283 15 1 0 -0.130513 -0.459365 1.926941 16 6 0 -2.233488 1.343846 -0.066668 17 1 0 -3.109845 2.003420 0.217223 18 1 0 -1.568158 1.937551 -0.629579 19 6 0 -2.700107 0.363351 -0.940756 20 1 0 -3.827194 0.428889 -0.896521 21 1 0 -2.432129 0.578150 -2.001361 22 6 0 -2.341172 -1.047728 -0.691851 23 1 0 -1.935104 -1.470003 -1.652359 24 1 0 -3.371588 -1.517256 -0.567317 25 6 0 -1.547609 0.992552 1.180410 26 1 0 -0.598670 1.570117 1.277959 27 1 0 -2.239980 1.378185 1.980013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1650783 0.5876691 0.4856181 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.4582117019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.106326414014 A.U. after 14 cycles Convg = 0.4964D-08 -V/T = 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021991208 0.031516653 -0.003768181 2 6 -0.018336418 0.050227355 0.014061381 3 6 0.005264091 0.004808647 0.016250566 4 6 -0.009372284 0.007950726 0.003520214 5 8 0.017823627 0.003244158 -0.017173732 6 1 -0.028529947 -0.026113374 0.016369033 7 1 -0.015034582 -0.027713086 -0.022851386 8 8 -0.006188365 -0.021291945 0.007738846 9 8 0.015920223 -0.030532684 -0.014495435 10 6 -0.002378982 -0.006061650 0.008329921 11 6 -0.012208249 0.013090948 0.018967277 12 1 -0.003914844 0.001283007 -0.007854931 13 1 0.012342200 -0.023751201 -0.013022956 14 1 0.000951024 0.004374434 0.009272389 15 1 -0.002649880 0.002044435 0.005523385 16 6 0.016466907 -0.051339428 -0.059690590 17 1 0.000542925 -0.006272899 -0.001725720 18 1 0.037357460 -0.040923895 0.025515812 19 6 -0.060702340 0.045102457 0.056409717 20 1 -0.008255055 0.001220060 0.006366475 21 1 0.001239922 -0.007100050 0.009716184 22 6 -0.000283224 0.044983367 -0.005874503 23 1 0.003091382 0.004223498 -0.001925884 24 1 0.009074679 0.011694519 -0.001365652 25 6 0.015416160 0.020901073 -0.041324132 26 1 0.006179095 -0.006714296 0.001570671 27 1 0.004193268 0.001149170 -0.008538772 ------------------------------------------------------------------- Cartesian Forces: Max 0.060702340 RMS 0.021384932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.124902367 RMS 0.014409611 Search for a local minimum. Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 ITU= 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00530 0.00778 0.00792 0.00924 Eigenvalues --- 0.01043 0.01326 0.01381 0.01505 0.01664 Eigenvalues --- 0.01779 0.01919 0.02612 0.02732 0.03006 Eigenvalues --- 0.03501 0.04097 0.04147 0.04248 0.04475 Eigenvalues --- 0.04931 0.04964 0.05355 0.05791 0.06601 Eigenvalues --- 0.06967 0.07342 0.07731 0.08674 0.09322 Eigenvalues --- 0.09663 0.09749 0.09765 0.09880 0.10103 Eigenvalues --- 0.10538 0.12356 0.12969 0.13201 0.15732 Eigenvalues --- 0.16542 0.20107 0.21662 0.22032 0.23603 Eigenvalues --- 0.24357 0.24627 0.24872 0.25028 0.25278 Eigenvalues --- 0.25505 0.28147 0.28713 0.28781 0.29170 Eigenvalues --- 0.29962 0.30219 0.30844 0.31052 0.31084 Eigenvalues --- 0.31114 0.31166 0.31194 0.31256 0.31363 Eigenvalues --- 0.31454 0.32071 0.32464 0.34194 0.40862 Eigenvalues --- 0.43789 0.53528 0.80189 0.96290 0.97135 RFO step: Lambda=-7.40232079D-02 EMin= 4.10913872D-03 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.05682235 RMS(Int)= 0.00283286 Iteration 2 RMS(Cart)= 0.00435747 RMS(Int)= 0.00033399 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00033392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72965 0.04675 0.00001 0.07278 0.07268 2.80233 R2 2.69067 0.00229 0.00000 -0.00844 -0.00846 2.68221 R3 2.26996 0.03715 0.00000 0.02315 0.02315 2.29311 R4 2.58616 -0.02640 0.00003 -0.05911 -0.05915 2.52701 R5 1.96914 0.03996 0.00000 0.06624 0.06624 2.03538 R6 6.23760 0.00143 -0.00006 -0.08052 -0.08051 6.15709 R7 2.87521 -0.00541 0.00000 -0.02692 -0.02685 2.84836 R8 4.26247 0.00421 0.00000 0.07345 0.07429 4.33676 R9 5.42738 0.00484 -0.00002 0.12796 0.12672 5.55411 R10 2.14174 -0.02262 0.00000 -0.04118 -0.04137 2.10038 R11 2.62321 0.01044 0.00001 0.01043 0.01058 2.63379 R12 2.31970 -0.02328 0.00000 -0.01952 -0.01951 2.30019 R13 2.23618 -0.02831 0.00000 -0.05299 -0.05274 2.18344 R14 2.91498 -0.02492 0.00001 -0.05149 -0.05141 2.86356 R15 2.11153 0.00584 0.00000 0.00270 0.00270 2.11424 R16 5.14299 0.00013 -0.00001 0.05336 0.05387 5.19686 R17 2.91828 -0.02288 0.00001 -0.04461 -0.04465 2.87363 R18 2.14593 -0.00711 0.00000 -0.01216 -0.01216 2.13377 R19 2.12663 -0.00322 0.00000 -0.00588 -0.00588 2.12075 R20 2.86748 0.00167 0.00000 0.00086 0.00101 2.86849 R21 2.14101 0.00427 0.00001 0.01342 0.01343 2.15444 R22 1.99276 0.06023 0.00001 0.11592 0.11593 2.10869 R23 2.63421 0.12490 0.00000 0.23560 0.23549 2.86970 R24 2.77026 0.04154 0.00001 0.07466 0.07473 2.84499 R25 2.13512 0.00663 0.00000 0.01135 0.01135 2.14647 R26 2.10671 0.01149 0.00000 0.01913 0.01912 2.12584 R27 2.79138 0.03853 -0.00001 0.07190 0.07172 2.86310 R28 2.12608 0.00000 0.00000 0.00027 0.00027 2.12635 R29 2.15273 -0.00439 0.00000 -0.00627 -0.00627 2.14646 R30 2.10735 0.00831 0.00000 0.01281 0.01281 2.12015 R31 2.12748 0.00475 0.00000 0.00742 0.00742 2.13490 A1 1.87081 0.00032 0.00000 0.00520 0.00508 1.87588 A2 2.41209 -0.00439 0.00000 -0.01540 -0.01535 2.39674 A3 2.00029 0.00407 0.00000 0.01021 0.01025 2.01053 A4 1.90628 -0.00353 0.00000 -0.00959 -0.00978 1.89650 A5 2.02254 0.01426 0.00000 0.03919 0.03926 2.06180 A6 2.35327 -0.01073 0.00000 -0.02896 -0.02894 2.32433 A7 1.86600 0.00339 0.00000 0.00893 0.00885 1.87485 A8 2.28726 -0.00355 0.00001 -0.02340 -0.02322 2.26405 A9 2.36919 -0.00660 0.00000 -0.00538 -0.00570 2.36349 A10 1.50906 -0.00013 0.00000 0.00623 0.00653 1.51558 A11 2.03943 0.00332 0.00000 0.00127 0.00098 2.04041 A12 1.06374 0.00370 0.00000 -0.01266 -0.01329 1.05045 A13 1.85079 0.01663 0.00000 0.03193 0.03210 1.88288 A14 2.36861 -0.01085 0.00000 -0.01693 -0.01702 2.35158 A15 2.06360 -0.00580 0.00000 -0.01516 -0.01527 2.04833 A16 1.90175 -0.01612 0.00001 -0.03187 -0.03180 1.86994 A17 1.90691 0.01204 -0.00001 0.05781 0.05807 1.96498 A18 2.05349 -0.01228 0.00000 -0.05302 -0.05281 2.00068 A19 1.70835 0.00655 0.00000 0.04710 0.04737 1.75572 A20 0.70209 -0.00092 0.00000 -0.01888 -0.01977 0.68232 A21 1.91765 -0.00613 0.00000 -0.03101 -0.03064 1.88700 A22 1.90057 -0.00562 0.00000 -0.00940 -0.00961 1.89096 A23 2.01931 -0.00391 0.00000 -0.03205 -0.03168 1.98763 A24 2.00631 0.02120 0.00000 0.05436 0.05408 2.06039 A25 2.25747 0.00530 0.00000 0.02889 0.02846 2.28594 A26 1.84144 -0.00610 0.00000 -0.00429 -0.00439 1.83705 A27 1.33771 -0.00272 0.00000 -0.01533 -0.01413 1.32359 A28 1.92239 -0.01266 0.00000 -0.02802 -0.02915 1.89324 A29 1.93823 -0.01078 0.00000 -0.02865 -0.02865 1.90958 A30 2.02142 0.02761 -0.00001 0.04783 0.04830 2.06972 A31 1.82411 0.00645 0.00000 0.00962 0.00919 1.83330 A32 1.84516 -0.00238 0.00000 0.01612 0.01636 1.86152 A33 1.90014 -0.00980 0.00000 -0.01841 -0.01808 1.88207 A34 1.49897 0.00598 -0.00001 0.04562 0.04567 1.54465 A35 1.86923 -0.00612 -0.00002 -0.00918 -0.00945 1.85977 A36 1.88355 0.00778 -0.00001 0.01631 0.01630 1.89986 A37 1.86319 0.00585 -0.00001 0.00465 0.00467 1.86786 A38 1.84677 0.01216 0.00001 0.02610 0.02582 1.87259 A39 1.86902 0.00334 0.00001 -0.00204 -0.00170 1.86733 A40 2.11939 -0.02224 0.00001 -0.03458 -0.03447 2.08492 A41 1.84271 0.00835 0.00000 0.02855 0.02876 1.87147 A42 1.96120 -0.00158 0.00000 -0.01583 -0.01576 1.94545 A43 2.07708 -0.00824 -0.00001 -0.01462 -0.01507 2.06201 A44 1.83989 -0.00335 0.00000 -0.01180 -0.01174 1.82815 A45 1.86629 -0.00091 0.00000 0.00628 0.00650 1.87279 A46 1.86080 0.00598 0.00000 0.00840 0.00819 1.86899 A47 2.15213 -0.00569 0.00000 -0.02391 -0.02409 2.12804 A48 1.89952 -0.00169 0.00000 -0.01068 -0.01065 1.88887 A49 1.90501 -0.00814 0.00000 -0.02539 -0.02501 1.88000 A50 1.87800 0.00471 0.00000 0.01336 0.01297 1.89096 A51 1.76436 0.01219 0.00000 0.05496 0.05492 1.81928 A52 1.83910 -0.00011 0.00000 -0.00264 -0.00350 1.83560 A53 2.15089 -0.01246 0.00000 -0.02901 -0.02878 2.12212 A54 1.84081 0.00760 0.00000 0.01358 0.01319 1.85400 A55 1.86071 -0.00108 0.00000 0.00513 0.00515 1.86586 A56 1.92670 -0.00144 0.00000 -0.01299 -0.01335 1.91335 A57 1.80737 0.01109 0.00000 0.03381 0.03408 1.84145 A58 1.85854 -0.00319 0.00000 -0.00837 -0.00827 1.85027 D1 0.15401 -0.00110 -0.00001 -0.01146 -0.01172 0.14229 D2 -2.94473 -0.00076 0.00002 -0.02284 -0.02341 -2.96814 D3 -2.98869 0.00025 -0.00001 -0.00170 -0.00174 -2.99044 D4 0.19575 0.00059 0.00002 -0.01308 -0.01344 0.18231 D5 -0.23151 0.00506 0.00001 0.02264 0.02240 -0.20911 D6 2.91090 0.00408 0.00000 0.01550 0.01495 2.92584 D7 -0.02408 0.00052 0.00001 0.00367 0.00366 -0.02042 D8 1.72699 0.00187 0.00001 0.00988 0.00997 1.73696 D9 -3.01435 -0.00109 0.00002 -0.03912 -0.03900 -3.05335 D10 3.06314 0.00104 -0.00002 0.02072 0.02035 3.08349 D11 -1.46898 0.00239 -0.00002 0.02693 0.02666 -1.44231 D12 0.07287 -0.00056 -0.00001 -0.02207 -0.02230 0.05057 D13 -0.11686 0.00044 0.00000 0.00626 0.00637 -0.11049 D14 3.00232 -0.00029 0.00000 -0.00315 -0.00307 2.99925 D15 -2.42043 0.00361 -0.00001 0.02722 0.02702 -2.39341 D16 0.69875 0.00287 -0.00001 0.01780 0.01758 0.71633 D17 2.90654 0.00069 -0.00001 0.03885 0.03909 2.94563 D18 -0.25746 -0.00005 -0.00001 0.02944 0.02965 -0.22782 D19 0.28384 -0.00343 -0.00001 -0.00670 -0.00668 0.27716 D20 2.19379 0.00018 -0.00001 0.00529 0.00524 2.19903 D21 -1.93384 0.00270 -0.00001 0.00804 0.00769 -1.92615 D22 -1.70688 -0.00518 -0.00001 0.02155 0.02160 -1.68528 D23 1.59707 -0.00679 0.00001 -0.02476 -0.02446 1.57261 D24 0.39489 -0.00679 0.00000 -0.02271 -0.02253 0.37236 D25 0.21294 -0.00220 0.00000 -0.01594 -0.01592 0.19702 D26 -2.91089 -0.00148 0.00000 -0.00831 -0.00821 -2.91910 D27 -1.15475 -0.01119 -0.00001 -0.00855 -0.01012 -1.16487 D28 3.10023 -0.00365 0.00000 -0.00612 -0.00607 3.09416 D29 0.55502 -0.00398 0.00000 -0.00698 -0.00658 0.54844 D30 1.18568 0.00191 0.00000 -0.01326 -0.01227 1.17341 D31 -2.16725 0.00268 0.00000 -0.01917 -0.01959 -2.18683 D32 -0.15502 -0.00336 0.00000 -0.04103 -0.04095 -0.19597 D33 2.02377 -0.00381 0.00000 -0.05233 -0.05237 1.97140 D34 -0.24636 0.00027 0.00000 0.00422 0.00408 -0.24228 D35 1.76587 -0.00577 0.00000 -0.01764 -0.01728 1.74858 D36 -2.33853 -0.00622 0.00000 -0.02894 -0.02870 -2.36723 D37 -2.95644 0.00669 0.00000 0.01908 0.01822 -2.93822 D38 -0.94422 0.00065 0.00000 -0.00278 -0.00314 -0.94736 D39 1.23457 0.00020 0.00000 -0.01408 -0.01456 1.22001 D40 1.81478 0.00200 -0.00001 0.02668 0.02673 1.84151 D41 -2.45617 -0.00404 -0.00001 0.00482 0.00536 -2.45081 D42 -0.27739 -0.00449 -0.00001 -0.00648 -0.00606 -0.28344 D43 -1.69237 0.00407 -0.00001 0.01404 0.01431 -1.67806 D44 0.10918 -0.01102 -0.00001 -0.03765 -0.03766 0.07152 D45 -2.49529 0.00102 -0.00001 -0.00242 -0.00208 -2.49737 D46 2.05570 0.01165 -0.00001 0.01838 0.01861 2.07431 D47 -2.12014 0.00213 0.00000 0.04895 0.04920 -2.07094 D48 0.10222 0.00214 0.00000 0.03535 0.03561 0.13783 D49 2.10090 -0.00324 0.00000 0.01294 0.01319 2.11409 D50 0.24380 -0.00143 0.00001 -0.00780 -0.00809 0.23571 D51 2.46616 -0.00142 0.00001 -0.02140 -0.02168 2.44448 D52 -1.81834 -0.00680 0.00001 -0.04381 -0.04411 -1.86245 D53 2.33792 -0.00022 0.00000 0.00947 0.00955 2.34747 D54 -1.72291 -0.00021 0.00000 -0.00413 -0.00403 -1.72694 D55 0.27577 -0.00559 0.00000 -0.02654 -0.02646 0.24931 D56 -1.71798 0.00537 0.00001 0.03736 0.03740 -1.68058 D57 0.50438 0.00538 0.00000 0.02375 0.02381 0.52819 D58 2.50306 0.00000 0.00000 0.00134 0.00138 2.50444 D59 0.13442 -0.00349 0.00000 -0.01414 -0.01416 0.12026 D60 -2.09700 0.00141 0.00000 0.01574 0.01587 -2.08114 D61 2.21492 0.00211 0.00000 0.01699 0.01709 2.23200 D62 -1.99926 -0.00310 0.00000 -0.02085 -0.02138 -2.02063 D63 2.05250 0.00180 0.00000 0.00903 0.00865 2.06115 D64 0.08124 0.00250 0.00000 0.01029 0.00987 0.09111 D65 2.33268 -0.00503 0.00000 -0.03151 -0.03159 2.30109 D66 0.10125 -0.00013 0.00000 -0.00163 -0.00157 0.09969 D67 -1.87001 0.00057 0.00000 -0.00038 -0.00034 -1.87035 D68 -0.20242 0.00159 0.00000 0.01246 0.01256 -0.18986 D69 1.79433 0.00166 0.00000 0.00714 0.00715 1.80149 D70 -2.29715 0.00139 0.00000 -0.00926 -0.00922 -2.30636 D71 -2.19868 -0.00083 0.00002 0.00291 0.00272 -2.19596 D72 -0.20193 -0.00077 0.00002 -0.00240 -0.00269 -0.20461 D73 1.98978 -0.00103 0.00002 -0.01881 -0.01906 1.97072 D74 1.95394 -0.00040 -0.00001 0.00706 0.00708 1.96102 D75 -2.33249 -0.00033 -0.00001 0.00174 0.00166 -2.33082 D76 -0.14078 -0.00060 -0.00002 -0.01466 -0.01470 -0.15549 D77 2.25400 0.00141 0.00000 0.01677 0.01649 2.27049 D78 -1.83494 -0.00021 0.00000 -0.00358 -0.00341 -1.83836 D79 0.14853 0.00119 0.00000 -0.00144 -0.00143 0.14709 D80 -2.03180 -0.00126 -0.00002 0.00748 0.00706 -2.02475 D81 0.16244 -0.00288 -0.00002 -0.01287 -0.01285 0.14959 D82 2.14591 -0.00148 -0.00002 -0.01073 -0.01086 2.13504 D83 0.08815 0.00224 0.00002 0.01634 0.01592 0.10407 D84 2.28239 0.00063 0.00001 -0.00401 -0.00398 2.27841 D85 -2.01733 0.00202 0.00002 -0.00187 -0.00200 -2.01932 D86 -0.03119 0.00301 0.00000 0.01680 0.01694 -0.01426 D87 -2.26276 0.00567 0.00000 0.04029 0.04066 -2.22209 D88 2.09676 -0.00074 0.00000 0.01629 0.01603 2.11279 D89 -2.11385 -0.00183 0.00000 -0.01631 -0.01624 -2.13008 D90 1.93778 0.00082 0.00000 0.00718 0.00749 1.94526 D91 0.01410 -0.00559 0.00000 -0.01682 -0.01714 -0.00304 D92 2.20782 -0.00032 0.00000 -0.00950 -0.00952 2.19830 D93 -0.02374 0.00234 0.00000 0.01399 0.01420 -0.00954 D94 -1.94741 -0.00408 0.00000 -0.01001 -0.01043 -1.95784 Item Value Threshold Converged? Maximum Force 0.124902 0.000450 NO RMS Force 0.014410 0.000300 NO Maximum Displacement 0.269399 0.001800 NO RMS Displacement 0.059959 0.001200 NO Predicted change in Energy=-4.481748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145536 -0.957955 0.364830 2 6 0 0.916810 -0.731758 1.163667 3 6 0 0.740903 0.585250 1.314474 4 6 0 1.891057 1.275759 0.627266 5 8 0 2.791770 0.296507 0.212172 6 1 0 0.378191 -1.592989 1.521816 7 1 0 -0.637628 2.021000 0.172148 8 8 0 2.157477 2.432040 0.355919 9 8 0 2.702968 -1.894515 -0.168662 10 6 0 -1.453607 1.467544 -0.430241 11 6 0 -0.931650 0.635547 -1.584179 12 1 0 -2.022750 2.334361 -0.850278 13 1 0 0.028893 1.229906 1.873786 14 1 0 -1.462369 0.958585 -2.527016 15 1 0 0.149553 0.879156 -1.760544 16 6 0 -1.825118 -1.545496 -0.396933 17 1 0 -2.542559 -2.285262 -0.884587 18 1 0 -1.090290 -2.151380 0.184529 19 6 0 -2.597019 -0.696083 0.597425 20 1 0 -3.701563 -0.898741 0.426856 21 1 0 -2.405635 -1.025328 1.655948 22 6 0 -2.402884 0.805959 0.556463 23 1 0 -2.135224 1.156801 1.591536 24 1 0 -3.443963 1.217022 0.363178 25 6 0 -1.061379 -0.874896 -1.507583 26 1 0 -0.016447 -1.281627 -1.545438 27 1 0 -1.561280 -1.210594 -2.463472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482927 0.000000 3 C 2.292662 1.337235 0.000000 4 C 2.263429 2.294997 1.507286 0.000000 5 O 1.419365 2.340544 2.346167 1.393744 0.000000 6 H 2.205764 1.077079 2.217944 3.364327 3.333275 7 H 4.081335 3.313165 2.294914 2.675212 3.838782 8 O 3.390027 3.493040 2.517170 1.217208 2.232374 9 O 1.213462 2.513457 3.492654 3.367988 2.225646 10 C 4.412370 3.605045 2.939106 3.513101 4.450533 11 C 3.975796 3.582874 3.346961 3.642531 4.147973 12 H 5.448893 4.700859 3.922156 4.315281 5.334909 13 H 3.397626 2.267332 1.111472 2.241332 3.356439 14 H 5.005285 4.705199 4.444190 4.614711 5.102862 15 H 3.446177 3.425600 3.145125 2.981906 3.348492 16 C 4.085533 3.258191 3.748794 4.776863 5.007958 17 H 5.030012 4.309983 4.884346 5.884176 6.026896 18 H 3.453598 2.646221 3.481262 4.563959 4.589477 19 C 4.755471 3.559339 3.646601 4.902232 5.492968 20 H 5.847727 4.679759 4.767137 6.003833 6.605912 21 H 4.731245 3.371523 3.551235 4.981440 5.553805 22 C 4.882236 3.708589 3.241402 4.320144 5.230918 23 H 4.929695 3.614503 2.945426 4.141848 5.188257 24 H 5.997751 4.843023 4.337879 5.341875 6.305118 25 C 3.714449 3.327055 3.652979 4.230813 4.379098 26 H 2.903112 2.917632 3.498272 3.859979 3.669575 27 H 4.669432 4.418863 4.774722 5.258635 5.327238 6 7 8 9 10 6 H 0.000000 7 H 3.989286 0.000000 8 O 4.552585 2.831137 0.000000 9 O 2.890194 5.158196 4.392246 0.000000 10 C 4.066063 1.155425 3.819454 5.352474 0.000000 11 C 4.040948 2.256238 4.066211 4.649231 1.515332 12 H 5.178361 1.749889 4.351867 6.378119 1.118806 13 H 2.866117 1.991394 2.877485 4.591762 2.750058 14 H 5.127497 3.015694 4.856508 5.572436 2.157680 15 H 4.115539 2.378815 3.304939 4.092343 2.164723 16 C 2.922058 3.801825 5.678789 4.547250 3.036040 17 H 3.847180 4.825903 6.773636 5.308557 3.933929 18 H 2.063146 4.196880 5.620062 3.818315 3.688705 19 C 3.242038 3.376775 5.696377 5.487530 2.654198 20 H 4.280807 4.239983 6.739992 6.508780 3.374496 21 H 2.844278 3.821992 5.870729 5.493861 3.387174 22 C 3.797529 2.177188 4.845745 5.821347 1.520659 23 H 3.726051 2.237028 4.645456 5.984724 2.156095 24 H 4.883386 2.925472 5.731706 6.910085 2.157264 25 C 3.430055 3.374504 4.976897 4.123425 2.607975 26 H 3.108172 3.774031 4.704511 3.109078 3.296518 27 H 4.448628 4.271162 5.920042 4.890573 3.364230 11 12 13 14 15 11 C 0.000000 12 H 2.148273 0.000000 13 H 3.637778 3.584631 0.000000 14 H 1.129140 2.240142 4.654518 0.000000 15 H 1.122252 2.768593 3.653210 1.786639 0.000000 16 C 2.639089 3.911249 4.036877 3.307456 3.411407 17 H 3.408165 4.648903 5.155327 3.793011 4.245976 18 H 3.304612 4.697039 3.941986 4.142801 3.808499 19 C 3.050588 3.407231 3.497706 3.713151 3.947791 20 H 3.751096 3.860367 4.532223 4.145963 4.772497 21 H 3.928048 4.208952 3.325727 4.724706 4.672094 22 C 2.603059 2.111737 2.797965 3.227337 3.448015 23 H 3.435907 2.713255 2.183669 4.177857 4.066169 24 H 3.231412 2.177330 3.787193 3.513790 4.187804 25 C 1.517938 3.414032 4.129473 2.135811 2.146402 26 H 2.124771 4.193312 4.242753 2.841256 2.177799 27 H 2.139586 3.921997 5.224605 2.172363 2.790718 16 17 18 19 20 16 C 0.000000 17 H 1.140080 0.000000 18 H 1.115870 1.808319 0.000000 19 C 1.518579 2.173664 2.135088 0.000000 20 H 2.148945 2.232849 2.906298 1.135861 0.000000 21 H 2.195881 2.839102 2.272267 1.124944 1.790564 22 C 2.602329 3.413471 3.256852 1.515090 2.146944 23 H 3.369359 4.259684 3.743743 2.152833 2.834634 24 H 3.290886 3.825630 4.113128 2.105269 2.132339 25 C 1.505505 2.138025 2.119786 2.611748 3.273102 26 H 2.158699 2.797365 2.214136 3.405007 4.197216 27 H 2.110060 2.147254 2.849354 3.272089 3.609994 21 22 23 24 25 21 H 0.000000 22 C 2.135998 0.000000 23 H 2.199763 1.125214 0.000000 24 H 2.788819 1.135860 1.795909 0.000000 25 C 3.440579 2.980805 3.858170 3.681383 0.000000 26 H 4.002846 3.804087 4.502860 4.651228 1.121938 27 H 4.209142 3.727572 4.730439 4.174657 1.129742 26 27 26 H 0.000000 27 H 1.798426 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954301 1.145847 -0.198774 2 6 0 0.866626 0.705043 -1.105266 3 6 0 0.809404 -0.630842 -1.086968 4 6 0 1.901500 -1.116767 -0.168755 5 8 0 2.663024 -0.013292 0.211964 6 1 0 0.321039 1.458686 -1.647905 7 1 0 -0.604717 -2.022500 0.066366 8 8 0 2.211583 -2.197903 0.296635 9 8 0 2.363565 2.191569 0.261071 10 6 0 -1.533762 -1.470905 0.475790 11 6 0 -1.237108 -0.449590 1.555207 12 1 0 -2.090572 -2.322784 0.940538 13 1 0 0.229740 -1.405940 -1.633394 14 1 0 -1.867306 -0.692121 2.460185 15 1 0 -0.175519 -0.568234 1.899304 16 6 0 -2.115464 1.464801 -0.034883 17 1 0 -2.944975 2.194096 0.247650 18 1 0 -1.353830 2.052881 -0.599897 19 6 0 -2.679666 0.424627 -0.986615 20 1 0 -3.808960 0.546597 -0.987215 21 1 0 -2.369252 0.627080 -2.048762 22 6 0 -2.384200 -1.034829 -0.707002 23 1 0 -1.952161 -1.493591 -1.639197 24 1 0 -3.409254 -1.509835 -0.589481 25 6 0 -1.464669 1.019315 1.247519 26 1 0 -0.467226 1.520955 1.358006 27 1 0 -2.114156 1.431506 2.074914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1425040 0.5901694 0.4883728 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2521532524 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.145071066171 A.U. after 13 cycles Convg = 0.9445D-08 -V/T = 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013509464 0.008182408 -0.002384028 2 6 -0.001101965 -0.011396119 0.002452629 3 6 0.003076310 0.027511544 0.014516781 4 6 -0.004397120 0.003486436 0.002522224 5 8 0.005075980 -0.005265791 -0.010786348 6 1 -0.009964653 -0.005377940 0.005362249 7 1 -0.006489141 -0.014896446 -0.015046981 8 8 -0.000148340 0.002421716 0.002535346 9 8 0.000671187 -0.007859987 -0.000310593 10 6 -0.001510201 0.000682645 0.010232372 11 6 -0.007091044 0.000903789 0.007004271 12 1 -0.002483165 0.003663392 -0.006712486 13 1 0.003975172 -0.014694888 -0.004753890 14 1 -0.000283748 0.001601966 0.003137325 15 1 0.001077613 0.002061131 0.002350341 16 6 -0.005774077 0.002669564 0.006971726 17 1 0.004508561 0.005813040 0.006572561 18 1 0.002006461 -0.005751242 0.003106024 19 6 -0.002636908 0.001987698 -0.010977074 20 1 0.005522515 0.000586585 0.000655018 21 1 0.003593672 -0.004082231 -0.003580704 22 6 -0.007953983 0.001530652 -0.004290310 23 1 0.001128962 -0.000355860 -0.000918098 24 1 0.005562554 0.002573381 0.000139049 25 6 -0.003970835 0.006875427 -0.009125839 26 1 0.001098324 -0.004082969 0.002358902 27 1 0.002998402 0.001212100 -0.001030467 ------------------------------------------------------------------- Cartesian Forces: Max 0.027511544 RMS 0.006659633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014599317 RMS 0.003750112 Search for a local minimum. Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 11 DE= -3.87D-02 DEPred=-4.48D-02 R= 8.64D-01 SS= 1.41D+00 RLast= 4.59D-01 DXNew= 2.4000D+00 1.3777D+00 Trust test= 8.64D-01 RLast= 4.59D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00527 0.00785 0.00811 0.00930 Eigenvalues --- 0.01012 0.01298 0.01347 0.01525 0.01625 Eigenvalues --- 0.01729 0.01945 0.02661 0.02781 0.02940 Eigenvalues --- 0.03551 0.04109 0.04166 0.04295 0.04471 Eigenvalues --- 0.04961 0.04979 0.05338 0.06023 0.06525 Eigenvalues --- 0.07072 0.07421 0.07836 0.09007 0.09357 Eigenvalues --- 0.09428 0.09612 0.09645 0.09859 0.09926 Eigenvalues --- 0.10586 0.12352 0.12918 0.13110 0.15673 Eigenvalues --- 0.16737 0.20056 0.21716 0.22070 0.23564 Eigenvalues --- 0.24305 0.24501 0.24715 0.24986 0.25212 Eigenvalues --- 0.25679 0.28260 0.28539 0.28926 0.29474 Eigenvalues --- 0.29941 0.30793 0.30971 0.31053 0.31073 Eigenvalues --- 0.31120 0.31160 0.31205 0.31246 0.31364 Eigenvalues --- 0.31499 0.32379 0.32849 0.34296 0.41031 Eigenvalues --- 0.43676 0.58632 0.75844 0.95612 0.96586 RFO step: Lambda=-1.58300860D-02 EMin= 4.09385319D-03 Quartic linear search produced a step of 0.14007. Iteration 1 RMS(Cart)= 0.06475913 RMS(Int)= 0.00242251 Iteration 2 RMS(Cart)= 0.00272542 RMS(Int)= 0.00057240 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00057238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80233 0.01323 0.01018 0.03565 0.04592 2.84825 R2 2.68221 0.00250 -0.00119 -0.00075 -0.00204 2.68017 R3 2.29311 0.00651 0.00324 0.00454 0.00779 2.30090 R4 2.52701 0.01350 -0.00829 0.02898 0.02099 2.54800 R5 2.03538 0.01107 0.00928 0.03182 0.04110 2.07648 R6 6.15709 0.00186 -0.01128 -0.01482 -0.02528 6.13181 R7 2.84836 0.00150 -0.00376 -0.00606 -0.00981 2.83854 R8 4.33676 0.00432 0.01041 0.06764 0.07998 4.41674 R9 5.55411 0.00511 0.01775 0.12068 0.13529 5.68939 R10 2.10038 -0.01125 -0.00579 -0.03865 -0.04430 2.05608 R11 2.63379 0.01228 0.00148 0.03094 0.03228 2.66608 R12 2.30019 0.00170 -0.00273 0.00336 0.00062 2.30081 R13 2.18344 -0.01460 -0.00739 -0.05616 -0.06259 2.12085 R14 2.86356 -0.01311 -0.00720 -0.04439 -0.05168 2.81188 R15 2.11424 0.00662 0.00038 0.02304 0.02342 2.13765 R16 5.19686 0.00159 0.00755 0.05905 0.06716 5.26401 R17 2.87363 -0.00911 -0.00625 -0.03073 -0.03710 2.83653 R18 2.13377 -0.00203 -0.00170 -0.00579 -0.00750 2.12627 R19 2.12075 0.00112 -0.00082 0.00398 0.00315 2.12390 R20 2.86849 -0.00440 0.00014 -0.01166 -0.01163 2.85685 R21 2.15444 -0.00942 0.00188 -0.03665 -0.03477 2.11967 R22 2.10869 0.00606 0.01624 0.01746 0.03370 2.14239 R23 2.86970 -0.01057 0.03299 -0.05757 -0.02459 2.84511 R24 2.84499 0.00202 0.01047 -0.00168 0.00872 2.85372 R25 2.14647 -0.00557 0.00159 -0.02041 -0.01882 2.12765 R26 2.12584 -0.00156 0.00268 -0.00728 -0.00460 2.12124 R27 2.86310 -0.00241 0.01005 -0.00753 0.00240 2.86550 R28 2.12635 -0.00069 0.00004 -0.00212 -0.00209 2.12426 R29 2.14646 -0.00419 -0.00088 -0.01309 -0.01397 2.13250 R30 2.12015 0.00242 0.00179 0.00647 0.00827 2.12842 R31 2.13490 -0.00082 0.00104 -0.00401 -0.00297 2.13194 A1 1.87588 0.00110 0.00071 0.00835 0.00771 1.88359 A2 2.39674 -0.00541 -0.00215 -0.02721 -0.02901 2.36773 A3 2.01053 0.00430 0.00144 0.01859 0.02028 2.03081 A4 1.89650 -0.00253 -0.00137 -0.00821 -0.01037 1.88613 A5 2.06180 0.00714 0.00550 0.04238 0.04826 2.11006 A6 2.32433 -0.00463 -0.00405 -0.03399 -0.03768 2.28665 A7 1.87485 0.00018 0.00124 0.00783 0.00842 1.88327 A8 2.26405 -0.00089 -0.00325 -0.01110 -0.01519 2.24886 A9 2.36349 -0.00452 -0.00080 -0.04520 -0.04611 2.31738 A10 1.51558 0.00086 0.00091 0.00029 0.00246 1.51804 A11 2.04041 0.00437 0.00014 0.04068 0.04071 2.08112 A12 1.05045 0.00163 -0.00186 -0.00100 -0.00377 1.04669 A13 1.88288 0.00202 0.00450 0.00769 0.01096 1.89385 A14 2.35158 -0.00325 -0.00238 -0.01003 -0.01191 2.33968 A15 2.04833 0.00121 -0.00214 0.00182 0.00017 2.04850 A16 1.86994 -0.00007 -0.00445 0.00813 0.00161 1.87156 A17 1.96498 0.00712 0.00813 0.06135 0.06859 2.03357 A18 2.00068 -0.00518 -0.00740 -0.06127 -0.06867 1.93200 A19 1.75572 0.00251 0.00664 0.03505 0.04137 1.79709 A20 0.68232 -0.00067 -0.00277 -0.01310 -0.01670 0.66562 A21 1.88700 0.00167 -0.00429 0.02133 0.01591 1.90291 A22 1.89096 -0.00178 -0.00135 -0.01858 -0.02014 1.87082 A23 1.98763 -0.00226 -0.00444 -0.02561 -0.03067 1.95696 A24 2.06039 0.00316 0.00758 0.01186 0.01987 2.08026 A25 2.28594 0.00202 0.00399 0.02210 0.02545 2.31139 A26 1.83705 -0.00017 -0.00061 0.02158 0.02060 1.85765 A27 1.32359 0.00180 -0.00198 0.01421 0.01272 1.33631 A28 1.89324 -0.00246 -0.00408 -0.01628 -0.02087 1.87237 A29 1.90958 -0.00360 -0.00401 -0.02862 -0.03274 1.87685 A30 2.06972 0.00381 0.00677 0.01266 0.01948 2.08920 A31 1.83330 0.00147 0.00129 0.00885 0.00949 1.84280 A32 1.86152 0.00050 0.00229 0.01746 0.01994 1.88145 A33 1.88207 0.00021 -0.00253 0.00705 0.00475 1.88682 A34 1.54465 0.00388 0.00640 0.04056 0.04610 1.59075 A35 1.85977 -0.00111 -0.00132 -0.02237 -0.02377 1.83600 A36 1.89986 -0.00232 0.00228 -0.02930 -0.02693 1.87293 A37 1.86786 0.00191 0.00065 0.01195 0.01224 1.88010 A38 1.87259 0.00076 0.00362 0.01171 0.01504 1.88763 A39 1.86733 0.00185 -0.00024 0.02667 0.02643 1.89376 A40 2.08492 -0.00111 -0.00483 -0.00109 -0.00602 2.07890 A41 1.87147 -0.00074 0.00403 0.00137 0.00503 1.87650 A42 1.94545 -0.00644 -0.00221 -0.06531 -0.06742 1.87803 A43 2.06201 0.00451 -0.00211 0.02255 0.02011 2.08212 A44 1.82815 0.00142 -0.00164 0.01034 0.00820 1.83634 A45 1.87279 -0.00090 0.00091 0.01168 0.01244 1.88523 A46 1.86899 0.00201 0.00115 0.02088 0.02195 1.89094 A47 2.12804 -0.00516 -0.00337 -0.02643 -0.03016 2.09788 A48 1.88887 0.00103 -0.00149 -0.00268 -0.00432 1.88455 A49 1.88000 -0.00127 -0.00350 -0.01148 -0.01444 1.86556 A50 1.89096 0.00134 0.00182 -0.00055 0.00045 1.89141 A51 1.81928 0.00518 0.00769 0.04451 0.05254 1.87183 A52 1.83560 -0.00056 -0.00049 0.00139 0.00040 1.83601 A53 2.12212 -0.00542 -0.00403 -0.02291 -0.02712 2.09499 A54 1.85400 0.00492 0.00185 0.02762 0.02861 1.88262 A55 1.86586 -0.00019 0.00072 0.00486 0.00564 1.87150 A56 1.91335 -0.00218 -0.00187 -0.03656 -0.03833 1.87502 A57 1.84145 0.00434 0.00477 0.03263 0.03782 1.87928 A58 1.85027 -0.00118 -0.00116 -0.00324 -0.00417 1.84610 D1 0.14229 -0.00202 -0.00164 -0.06634 -0.06833 0.07396 D2 -2.96814 -0.00137 -0.00328 -0.07068 -0.07426 -3.04240 D3 -2.99044 -0.00067 -0.00024 -0.02290 -0.02378 -3.01422 D4 0.18231 -0.00001 -0.00188 -0.02724 -0.02970 0.15261 D5 -0.20911 0.00311 0.00314 0.09993 0.10267 -0.10644 D6 2.92584 0.00204 0.00209 0.06713 0.06765 2.99349 D7 -0.02042 0.00057 0.00051 0.00826 0.00867 -0.01175 D8 1.73696 0.00149 0.00140 0.01046 0.01229 1.74925 D9 -3.05335 -0.00014 -0.00546 -0.03582 -0.04038 -3.09372 D10 3.08349 0.00008 0.00285 0.01557 0.01765 3.10114 D11 -1.44231 0.00100 0.00373 0.01777 0.02127 -1.42105 D12 0.05057 -0.00063 -0.00312 -0.02851 -0.03140 0.01917 D13 -0.11049 0.00156 0.00089 0.05523 0.05583 -0.05466 D14 2.99925 0.00066 -0.00043 0.03389 0.03275 3.03200 D15 -2.39341 0.00217 0.00378 0.06542 0.06946 -2.32395 D16 0.71633 0.00126 0.00246 0.04408 0.04637 0.76270 D17 2.94563 0.00153 0.00547 0.08415 0.09116 3.03679 D18 -0.22782 0.00063 0.00415 0.06281 0.06807 -0.15974 D19 0.27716 -0.00213 -0.00094 -0.02788 -0.02873 0.24843 D20 2.19903 -0.00137 0.00073 -0.01999 -0.01930 2.17973 D21 -1.92615 0.00268 0.00108 0.03055 0.03137 -1.89478 D22 -1.68528 -0.00414 0.00303 -0.00875 -0.00597 -1.69125 D23 1.57261 -0.00465 -0.00343 -0.05383 -0.05725 1.51537 D24 0.37236 -0.00354 -0.00316 -0.02044 -0.02349 0.34886 D25 0.19702 -0.00250 -0.00223 -0.09451 -0.09699 0.10003 D26 -2.91910 -0.00168 -0.00115 -0.07717 -0.07801 -2.99711 D27 -1.16487 -0.00404 -0.00142 -0.02888 -0.03177 -1.19665 D28 3.09416 -0.00121 -0.00085 -0.00156 -0.00215 3.09200 D29 0.54844 -0.00177 -0.00092 -0.00176 -0.00264 0.54580 D30 1.17341 -0.00260 -0.00172 -0.04668 -0.04907 1.12434 D31 -2.18683 0.00069 -0.00274 -0.00507 -0.00863 -2.19546 D32 -0.19597 -0.00078 -0.00574 -0.01829 -0.02442 -0.22039 D33 1.97140 -0.00068 -0.00734 -0.02412 -0.03205 1.93935 D34 -0.24228 -0.00012 0.00057 -0.00658 -0.00561 -0.24789 D35 1.74858 -0.00159 -0.00242 -0.01980 -0.02140 1.72719 D36 -2.36723 -0.00150 -0.00402 -0.02564 -0.02903 -2.39626 D37 -2.93822 0.00271 0.00255 0.02422 0.02614 -2.91208 D38 -0.94736 0.00124 -0.00044 0.01100 0.01035 -0.93701 D39 1.22001 0.00134 -0.00204 0.00517 0.00272 1.22273 D40 1.84151 0.00039 0.00374 0.01519 0.01899 1.86051 D41 -2.45081 -0.00108 0.00075 0.00196 0.00321 -2.44761 D42 -0.28344 -0.00098 -0.00085 -0.00387 -0.00443 -0.28787 D43 -1.67806 0.00359 0.00200 0.04219 0.04421 -1.63384 D44 0.07152 -0.00222 -0.00527 -0.02896 -0.03448 0.03704 D45 -2.49737 0.00311 -0.00029 0.02897 0.02973 -2.46764 D46 2.07431 0.00208 0.00261 -0.00880 -0.00623 2.06808 D47 -2.07094 0.00307 0.00689 0.05165 0.05949 -2.01144 D48 0.13783 0.00158 0.00499 0.02506 0.03071 0.16854 D49 2.11409 0.00081 0.00185 0.01968 0.02208 2.13617 D50 0.23571 0.00011 -0.00113 -0.00531 -0.00648 0.22923 D51 2.44448 -0.00137 -0.00304 -0.03190 -0.03527 2.40921 D52 -1.86245 -0.00215 -0.00618 -0.03729 -0.04390 -1.90635 D53 2.34747 -0.00031 0.00134 -0.00495 -0.00323 2.34424 D54 -1.72694 -0.00180 -0.00057 -0.03154 -0.03202 -1.75896 D55 0.24931 -0.00257 -0.00371 -0.03693 -0.04065 0.20867 D56 -1.68058 0.00206 0.00524 0.01792 0.02370 -1.65688 D57 0.52819 0.00058 0.00333 -0.00867 -0.00508 0.52310 D58 2.50444 -0.00019 0.00019 -0.01405 -0.01371 2.49073 D59 0.12026 -0.00062 -0.00198 -0.01063 -0.01263 0.10763 D60 -2.08114 0.00208 0.00222 0.03314 0.03573 -2.04541 D61 2.23200 0.00128 0.00239 0.02216 0.02456 2.25657 D62 -2.02063 -0.00043 -0.00299 -0.01240 -0.01568 -2.03631 D63 2.06115 0.00227 0.00121 0.03137 0.03268 2.09383 D64 0.09111 0.00147 0.00138 0.02039 0.02151 0.11262 D65 2.30109 -0.00244 -0.00443 -0.03397 -0.03854 2.26255 D66 0.09969 0.00026 -0.00022 0.00980 0.00982 0.10950 D67 -1.87035 -0.00054 -0.00005 -0.00119 -0.00135 -1.87170 D68 -0.18986 0.00017 0.00176 0.00980 0.01143 -0.17843 D69 1.80149 -0.00188 0.00100 -0.01077 -0.00974 1.79175 D70 -2.30636 -0.00114 -0.00129 -0.02231 -0.02398 -2.33034 D71 -2.19596 0.00224 0.00038 0.04457 0.04489 -2.15107 D72 -0.20461 0.00019 -0.00038 0.02400 0.02372 -0.18090 D73 1.97072 0.00093 -0.00267 0.01246 0.00948 1.98020 D74 1.96102 -0.00013 0.00099 -0.00080 0.00000 1.96102 D75 -2.33082 -0.00218 0.00023 -0.02137 -0.02117 -2.35199 D76 -0.15549 -0.00144 -0.00206 -0.03291 -0.03541 -0.19089 D77 2.27049 -0.00101 0.00231 -0.00318 -0.00145 2.26904 D78 -1.83836 -0.00066 -0.00048 -0.01896 -0.01909 -1.85744 D79 0.14709 -0.00081 -0.00020 -0.02283 -0.02323 0.12387 D80 -2.02475 -0.00052 0.00099 -0.01066 -0.01022 -2.03497 D81 0.14959 -0.00017 -0.00180 -0.02645 -0.02786 0.12173 D82 2.13504 -0.00032 -0.00152 -0.03031 -0.03200 2.10304 D83 0.10407 0.00131 0.00223 0.02723 0.02907 0.13315 D84 2.27841 0.00166 -0.00056 0.01145 0.01144 2.28984 D85 -2.01932 0.00150 -0.00028 0.00758 0.00730 -2.01203 D86 -0.01426 0.00107 0.00237 0.02320 0.02588 0.01162 D87 -2.22209 0.00270 0.00570 0.05078 0.05697 -2.16512 D88 2.11279 0.00042 0.00225 0.02909 0.03136 2.14415 D89 -2.13008 -0.00032 -0.00227 -0.00366 -0.00593 -2.13601 D90 1.94526 0.00131 0.00105 0.02392 0.02516 1.97043 D91 -0.00304 -0.00097 -0.00240 0.00223 -0.00045 -0.00349 D92 2.19830 -0.00246 -0.00133 -0.03043 -0.03187 2.16642 D93 -0.00954 -0.00083 0.00199 -0.00284 -0.00078 -0.01032 D94 -1.95784 -0.00311 -0.00146 -0.02454 -0.02639 -1.98423 Item Value Threshold Converged? Maximum Force 0.014599 0.000450 NO RMS Force 0.003750 0.000300 NO Maximum Displacement 0.328332 0.001800 NO RMS Displacement 0.065693 0.001200 NO Predicted change in Energy=-9.008725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.132699 -1.026358 0.407413 2 6 0 0.914843 -0.742933 1.248977 3 6 0 0.764680 0.594561 1.330151 4 6 0 1.885665 1.232642 0.560393 5 8 0 2.739326 0.214623 0.085699 6 1 0 0.334461 -1.562163 1.695562 7 1 0 -0.683726 1.982730 0.131071 8 8 0 2.152267 2.378375 0.246360 9 8 0 2.651041 -2.020588 -0.067281 10 6 0 -1.513598 1.476175 -0.429538 11 6 0 -0.972912 0.685530 -1.568239 12 1 0 -2.089859 2.344597 -0.869282 13 1 0 0.055185 1.227729 1.858855 14 1 0 -1.508904 1.027186 -2.496678 15 1 0 0.100282 0.987420 -1.710773 16 6 0 -1.765843 -1.521336 -0.405357 17 1 0 -2.461796 -2.271461 -0.864846 18 1 0 -1.017136 -2.133810 0.185909 19 6 0 -2.570844 -0.699513 0.565889 20 1 0 -3.656303 -0.951329 0.404577 21 1 0 -2.333657 -1.067018 1.599674 22 6 0 -2.432765 0.810490 0.552848 23 1 0 -2.141430 1.148515 1.584589 24 1 0 -3.462380 1.239161 0.380874 25 6 0 -1.034870 -0.824447 -1.528072 26 1 0 0.021918 -1.213965 -1.535612 27 1 0 -1.494551 -1.165998 -2.500084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507227 0.000000 3 C 2.313072 1.348342 0.000000 4 C 2.277610 2.306413 1.502093 0.000000 5 O 1.418284 2.366193 2.364793 1.410827 0.000000 6 H 2.275978 1.098826 2.229365 3.392017 3.395880 7 H 4.130766 3.351772 2.337239 2.710852 3.852992 8 O 3.408596 3.504143 2.506391 1.217537 2.247726 9 O 1.217582 2.525732 3.514282 3.400482 2.242178 10 C 4.500960 3.693126 3.010698 3.548839 4.465909 11 C 4.059382 3.679787 3.380557 3.605810 4.091207 12 H 5.551872 4.800843 4.006061 4.368662 5.363749 13 H 3.391704 2.234831 1.088032 2.244257 3.372697 14 H 5.090389 4.799771 4.472244 4.572854 5.037498 15 H 3.559878 3.523883 3.137353 2.899296 3.284673 16 C 4.013008 3.244813 3.727272 4.674460 4.852962 17 H 4.927303 4.266889 4.841719 5.762852 5.842587 18 H 3.346188 2.607143 3.453717 4.460884 4.431274 19 C 4.717548 3.552254 3.658476 4.857337 5.409633 20 H 5.789489 4.653151 4.774050 5.958810 6.508855 21 H 4.622930 3.283408 3.526071 4.916423 5.447007 22 C 4.923274 3.755555 3.297647 4.339021 5.227218 23 H 4.938015 3.609849 2.969356 4.156146 5.190434 24 H 6.036405 4.882866 4.380031 5.351061 6.292691 25 C 3.717575 3.394116 3.663523 4.137973 4.234203 26 H 2.875055 2.961946 3.469158 3.721918 3.471861 27 H 4.650805 4.476564 4.782719 5.152267 5.149573 6 7 8 9 10 6 H 0.000000 7 H 4.006321 0.000000 8 O 4.575199 2.865778 0.000000 9 O 2.946915 5.214074 4.438245 0.000000 10 C 4.142810 1.122304 3.835279 5.450027 0.000000 11 C 4.172978 2.157316 3.990644 4.765394 1.487985 12 H 5.264839 1.763197 4.386506 6.494165 1.131198 13 H 2.808586 2.025155 2.884767 4.582579 2.785596 14 H 5.260950 2.915313 4.770130 5.700529 2.115344 15 H 4.261259 2.235554 3.158444 4.272651 2.117795 16 C 2.970994 3.706375 5.566334 4.457848 3.008203 17 H 3.857181 4.717153 6.644195 5.180748 3.890161 18 H 2.105385 4.130384 5.514398 3.678647 3.695571 19 C 3.234366 3.308279 5.646528 5.423488 2.615773 20 H 4.238627 4.185657 6.697122 6.414714 3.343607 21 H 2.715367 3.765638 5.815987 5.341839 3.355299 22 C 3.820055 2.147365 4.855380 5.851892 1.501029 23 H 3.672891 2.221155 4.662537 5.978266 2.135004 24 H 4.898145 2.887250 5.730634 6.942674 2.123839 25 C 3.579261 3.279680 4.854330 4.141328 2.593997 26 H 3.264875 3.673503 4.540784 3.117519 3.289082 27 H 4.594092 4.182692 5.779690 4.882089 3.356875 11 12 13 14 15 11 C 0.000000 12 H 2.118635 0.000000 13 H 3.618831 3.645729 0.000000 14 H 1.125173 2.172901 4.632198 0.000000 15 H 1.123921 2.710490 3.577992 1.791287 0.000000 16 C 2.617498 3.907129 4.000019 3.306751 3.388273 17 H 3.384573 4.631021 5.098830 3.801572 4.230856 18 H 3.320794 4.724436 3.904941 4.174925 3.819437 19 C 3.004369 3.399658 3.504576 3.672672 3.894079 20 H 3.711051 3.865177 4.542946 4.116202 4.727091 21 H 3.867651 4.218329 3.322590 4.673971 4.593891 22 C 2.577944 2.119793 2.840710 3.193757 3.401707 23 H 3.394129 2.730339 2.215088 4.131773 3.988814 24 H 3.209828 2.160716 3.815471 3.484437 4.138952 25 C 1.511781 3.404387 4.107423 2.142767 2.145882 26 H 2.144489 4.191296 4.181552 2.879204 2.209732 27 H 2.137429 3.916400 5.208835 2.193234 2.793513 16 17 18 19 20 16 C 0.000000 17 H 1.121681 0.000000 18 H 1.133703 1.791669 0.000000 19 C 1.505569 2.128360 2.148395 0.000000 20 H 2.134183 2.186557 2.900221 1.125901 0.000000 21 H 2.132830 2.746081 2.206808 1.122510 1.786346 22 C 2.607749 3.392510 3.287484 1.516360 2.150125 23 H 3.350977 4.218839 3.740855 2.153451 2.845454 24 H 3.334177 3.857130 4.170631 2.141851 2.199185 25 C 1.510121 2.137718 2.156960 2.599903 3.259316 26 H 2.137298 2.781557 2.211195 3.376889 4.166847 27 H 2.141903 2.198093 2.894675 3.282713 3.627163 21 22 23 24 25 21 H 0.000000 22 C 2.151907 0.000000 23 H 2.223907 1.124111 0.000000 24 H 2.842173 1.128468 1.789428 0.000000 25 C 3.395362 2.992885 3.847819 3.714210 0.000000 26 H 3.924327 3.805988 4.471804 4.672373 1.126313 27 H 4.185918 3.755948 4.739196 4.237577 1.128172 26 27 26 H 0.000000 27 H 1.797828 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004973 1.114990 -0.178413 2 6 0 0.920810 0.720791 -1.148430 3 6 0 0.821307 -0.623852 -1.140530 4 6 0 1.845587 -1.157037 -0.179880 5 8 0 2.597704 -0.073160 0.320085 6 1 0 0.383025 1.480255 -1.732743 7 1 0 -0.735767 -1.972291 -0.036030 8 8 0 2.099879 -2.264190 0.258233 9 8 0 2.425673 2.162032 0.278992 10 6 0 -1.648008 -1.457390 0.366786 11 6 0 -1.289217 -0.561720 1.499545 12 1 0 -2.253416 -2.311687 0.794881 13 1 0 0.208278 -1.322761 -1.705803 14 1 0 -1.935935 -0.852377 2.373210 15 1 0 -0.236997 -0.809608 1.807092 16 6 0 -1.980238 1.517381 0.067371 17 1 0 -2.753125 2.272498 0.368389 18 1 0 -1.176220 2.111880 -0.466864 19 6 0 -2.622574 0.593054 -0.932509 20 1 0 -3.726628 0.813720 -0.937479 21 1 0 -2.258271 0.889736 -1.951966 22 6 0 -2.444424 -0.904998 -0.779369 23 1 0 -2.006604 -1.308975 -1.732648 24 1 0 -3.475162 -1.359316 -0.711445 25 6 0 -1.388305 0.937220 1.329708 26 1 0 -0.353830 1.367270 1.445887 27 1 0 -1.984872 1.333567 2.201367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1274433 0.5964266 0.4926907 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.5308544474 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.153155670723 A.U. after 14 cycles Convg = 0.3500D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002503902 0.007137288 -0.000740260 2 6 0.006499093 -0.005711349 0.001190494 3 6 0.013931740 -0.000865307 0.003282528 4 6 -0.000483034 -0.003675637 -0.003324698 5 8 -0.006734356 -0.002428368 0.001123914 6 1 0.001969988 0.005133658 -0.002656596 7 1 0.003617508 -0.000934854 -0.000740260 8 8 0.001684716 -0.001356204 0.002017647 9 8 -0.001611576 0.002334305 0.004339607 10 6 -0.009155720 0.012322260 0.005170369 11 6 0.002263045 -0.007683301 -0.010207092 12 1 0.000279412 0.000576155 -0.000595634 13 1 -0.003599073 -0.002737063 0.002635469 14 1 -0.000259162 -0.001045585 -0.002094034 15 1 0.002383366 -0.000167322 -0.001233938 16 6 0.004621621 -0.000203137 0.000904863 17 1 -0.000977042 -0.002606721 -0.001374572 18 1 -0.002307137 0.003063614 -0.003121590 19 6 -0.001506362 0.005500104 -0.000885686 20 1 -0.000509208 0.001568433 -0.000075291 21 1 0.000618610 0.000389093 0.002242793 22 6 -0.009198756 -0.005692701 0.002914175 23 1 0.000265267 -0.000732630 0.001294777 24 1 -0.000249716 -0.001369076 0.000945953 25 6 -0.000228083 -0.000845543 -0.002000750 26 1 0.000210827 -0.000165168 -0.000085418 27 1 0.000977934 0.000195058 0.001073230 ------------------------------------------------------------------- Cartesian Forces: Max 0.013931740 RMS 0.003867542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016147233 RMS 0.002133858 Search for a local minimum. Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.08D-03 DEPred=-9.01D-03 R= 8.97D-01 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 2.4000D+00 1.3939D+00 Trust test= 8.97D-01 RLast= 4.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00526 0.00770 0.00829 0.00937 Eigenvalues --- 0.00964 0.01234 0.01323 0.01550 0.01635 Eigenvalues --- 0.01677 0.01924 0.02687 0.02815 0.02901 Eigenvalues --- 0.03425 0.04030 0.04271 0.04352 0.04546 Eigenvalues --- 0.04954 0.04992 0.05024 0.05924 0.06344 Eigenvalues --- 0.07088 0.07243 0.07912 0.09147 0.09347 Eigenvalues --- 0.09487 0.09631 0.09732 0.09805 0.09871 Eigenvalues --- 0.10950 0.12270 0.12935 0.13032 0.15448 Eigenvalues --- 0.16683 0.20081 0.21452 0.21873 0.23513 Eigenvalues --- 0.24139 0.24403 0.24651 0.25007 0.25219 Eigenvalues --- 0.25626 0.28249 0.28717 0.29307 0.29938 Eigenvalues --- 0.30219 0.30767 0.30987 0.31054 0.31108 Eigenvalues --- 0.31159 0.31197 0.31226 0.31358 0.31419 Eigenvalues --- 0.32122 0.32371 0.33714 0.39325 0.43519 Eigenvalues --- 0.44607 0.58703 0.77582 0.96245 0.96937 RFO step: Lambda=-5.11052695D-03 EMin= 4.08091445D-03 Quartic linear search produced a step of 0.01482. Iteration 1 RMS(Cart)= 0.04491100 RMS(Int)= 0.00147691 Iteration 2 RMS(Cart)= 0.00175988 RMS(Int)= 0.00030832 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00030829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84825 -0.00872 0.00068 -0.01360 -0.01290 2.83534 R2 2.68017 -0.00633 -0.00003 -0.01456 -0.01468 2.66549 R3 2.30090 -0.00428 0.00012 -0.00376 -0.00364 2.29726 R4 2.54800 -0.00268 0.00031 0.00192 0.00241 2.55041 R5 2.07648 -0.00595 0.00061 -0.00789 -0.00729 2.06920 R6 6.13181 0.00312 -0.00037 0.08922 0.08917 6.22098 R7 2.83854 -0.00234 -0.00015 -0.00855 -0.00864 2.82990 R8 4.41674 0.00200 0.00119 0.04738 0.04911 4.46585 R9 5.68939 0.00475 0.00201 0.11958 0.12044 5.80983 R10 2.05608 0.00187 -0.00066 -0.00259 -0.00319 2.05289 R11 2.66608 -0.00480 0.00048 -0.00059 -0.00022 2.66586 R12 2.30081 -0.00143 0.00001 0.00027 0.00028 2.30109 R13 2.12085 0.00272 -0.00093 -0.00306 -0.00343 2.11742 R14 2.81188 0.01615 -0.00077 0.04310 0.04226 2.85414 R15 2.13765 0.00053 0.00035 0.00365 0.00400 2.14165 R16 5.26401 0.00319 0.00100 0.06359 0.06483 5.32884 R17 2.83653 0.00754 -0.00055 0.01872 0.01813 2.85467 R18 2.12627 0.00153 -0.00011 0.00338 0.00327 2.12954 R19 2.12390 0.00239 0.00005 0.00775 0.00780 2.13170 R20 2.85685 -0.00207 -0.00017 -0.00696 -0.00720 2.84965 R21 2.11967 0.00291 -0.00052 0.00113 0.00061 2.12028 R22 2.14239 -0.00481 0.00050 -0.00502 -0.00452 2.13787 R23 2.84511 0.00480 -0.00036 0.01649 0.01614 2.86126 R24 2.85372 -0.00078 0.00013 0.00189 0.00201 2.85572 R25 2.12765 0.00015 -0.00028 -0.00314 -0.00342 2.12423 R26 2.12124 0.00207 -0.00007 0.00542 0.00536 2.12659 R27 2.86550 -0.00581 0.00004 -0.01619 -0.01617 2.84934 R28 2.12426 0.00104 -0.00003 0.00287 0.00283 2.12710 R29 2.13250 -0.00044 -0.00021 -0.00371 -0.00391 2.12858 R30 2.12842 0.00026 0.00012 0.00261 0.00273 2.13116 R31 2.13194 -0.00138 -0.00004 -0.00466 -0.00470 2.12724 A1 1.88359 0.00185 0.00011 0.00763 0.00725 1.89084 A2 2.36773 -0.00275 -0.00043 -0.01462 -0.01557 2.35216 A3 2.03081 0.00095 0.00030 0.00956 0.00933 2.04014 A4 1.88613 -0.00024 -0.00015 -0.00264 -0.00283 1.88330 A5 2.11006 0.00127 0.00072 0.01732 0.01761 2.12768 A6 2.28665 -0.00103 -0.00056 -0.01359 -0.01457 2.27208 A7 1.88327 -0.00066 0.00012 0.00024 0.00016 1.88342 A8 2.24886 0.00055 -0.00023 -0.00204 -0.00299 2.24587 A9 2.31738 -0.00216 -0.00068 -0.03478 -0.03548 2.28189 A10 1.51804 0.00059 0.00004 -0.01120 -0.01026 1.50778 A11 2.08112 0.00285 0.00060 0.03715 0.03674 2.11786 A12 1.04669 -0.00013 -0.00006 -0.00940 -0.00945 1.03723 A13 1.89385 -0.00112 0.00016 -0.00036 -0.00059 1.89325 A14 2.33968 0.00156 -0.00018 0.00384 0.00317 2.34284 A15 2.04850 -0.00040 0.00000 -0.00094 -0.00142 2.04708 A16 1.87156 0.00026 0.00002 0.00046 0.00031 1.87187 A17 2.03357 0.00062 0.00102 0.05234 0.05295 2.08652 A18 1.93200 -0.00159 -0.00102 -0.03468 -0.03559 1.89642 A19 1.79709 0.00058 0.00061 0.02248 0.02294 1.82003 A20 0.66562 -0.00007 -0.00025 -0.02145 -0.02168 0.64394 A21 1.90291 0.00137 0.00024 0.00854 0.00816 1.91107 A22 1.87082 -0.00004 -0.00030 -0.00615 -0.00644 1.86438 A23 1.95696 -0.00043 -0.00045 -0.01000 -0.01099 1.94597 A24 2.08026 -0.00015 0.00029 0.00188 0.00221 2.08247 A25 2.31139 0.00009 0.00038 -0.00038 -0.00008 2.31131 A26 1.85765 -0.00003 0.00031 0.01329 0.01354 1.87119 A27 1.33631 0.00082 0.00019 0.01251 0.01289 1.34919 A28 1.87237 0.00177 -0.00031 0.01117 0.01084 1.88321 A29 1.87685 0.00116 -0.00049 -0.00014 -0.00057 1.87627 A30 2.08920 -0.00153 0.00029 0.00077 0.00094 2.09014 A31 1.84280 -0.00048 0.00014 -0.00200 -0.00190 1.84089 A32 1.88145 -0.00031 0.00030 -0.00152 -0.00117 1.88028 A33 1.88682 -0.00053 0.00007 -0.00853 -0.00850 1.87832 A34 1.59075 0.00056 0.00068 0.03221 0.03232 1.62307 A35 1.83600 0.00041 -0.00035 0.00199 0.00168 1.83768 A36 1.87293 -0.00035 -0.00040 0.00765 0.00717 1.88010 A37 1.88010 -0.00169 0.00018 0.00451 0.00450 1.88459 A38 1.88763 -0.00056 0.00022 -0.00516 -0.00500 1.88263 A39 1.89376 -0.00146 0.00039 -0.01653 -0.01608 1.87768 A40 2.07890 0.00339 -0.00009 0.00749 0.00741 2.08631 A41 1.87650 0.00035 0.00007 0.01347 0.01351 1.89001 A42 1.87803 0.00005 -0.00100 -0.01285 -0.01378 1.86425 A43 2.08212 0.00195 0.00030 0.01170 0.01197 2.09409 A44 1.83634 0.00059 0.00012 0.00363 0.00377 1.84011 A45 1.88523 -0.00118 0.00018 -0.00761 -0.00753 1.87769 A46 1.89094 -0.00185 0.00033 -0.00880 -0.00854 1.88240 A47 2.09788 -0.00264 -0.00045 -0.01558 -0.01610 2.08178 A48 1.88455 0.00124 -0.00006 0.00589 0.00563 1.89018 A49 1.86556 0.00207 -0.00021 0.01087 0.01072 1.87627 A50 1.89141 -0.00019 0.00001 -0.00972 -0.00984 1.88157 A51 1.87183 0.00019 0.00078 0.00966 0.01062 1.88245 A52 1.83601 -0.00044 0.00001 0.00110 0.00108 1.83709 A53 2.09499 -0.00128 -0.00040 -0.01082 -0.01125 2.08374 A54 1.88262 0.00029 0.00042 0.00534 0.00569 1.88831 A55 1.87150 0.00058 0.00008 0.00472 0.00480 1.87630 A56 1.87502 0.00041 -0.00057 -0.00756 -0.00817 1.86685 A57 1.87928 0.00041 0.00056 0.01224 0.01288 1.89216 A58 1.84610 -0.00034 -0.00006 -0.00335 -0.00339 1.84271 D1 0.07396 -0.00039 -0.00101 -0.02932 -0.03019 0.04378 D2 -3.04240 -0.00031 -0.00110 -0.06921 -0.07055 -3.11295 D3 -3.01422 -0.00151 -0.00035 -0.09477 -0.09471 -3.10893 D4 0.15261 -0.00143 -0.00044 -0.13465 -0.13508 0.01753 D5 -0.10644 0.00052 0.00152 0.04390 0.04512 -0.06132 D6 2.99349 0.00126 0.00100 0.09410 0.09563 3.08912 D7 -0.01175 0.00006 0.00013 0.00326 0.00333 -0.00842 D8 1.74925 0.00055 0.00018 -0.01288 -0.01200 1.73725 D9 -3.09372 -0.00068 -0.00060 -0.05296 -0.05254 3.13692 D10 3.10114 0.00002 0.00026 0.04926 0.04884 -3.13320 D11 -1.42105 0.00051 0.00032 0.03312 0.03351 -1.38753 D12 0.01917 -0.00072 -0.00047 -0.00696 -0.00703 0.01214 D13 -0.05466 0.00039 0.00083 0.02455 0.02510 -0.02956 D14 3.03200 0.00107 0.00049 0.08466 0.08465 3.11665 D15 -2.32395 -0.00029 0.00103 0.03091 0.03209 -2.29186 D16 0.76270 0.00039 0.00069 0.09102 0.09164 0.85435 D17 3.03679 0.00083 0.00135 0.06916 0.07192 3.10870 D18 -0.15974 0.00151 0.00101 0.12927 0.13147 -0.02827 D19 0.24843 -0.00132 -0.00043 -0.02803 -0.02860 0.21983 D20 2.17973 -0.00155 -0.00029 -0.03764 -0.03767 2.14206 D21 -1.89478 0.00164 0.00047 0.02218 0.02238 -1.87240 D22 -1.69125 -0.00071 -0.00009 -0.00790 -0.00852 -1.69977 D23 1.51537 -0.00140 -0.00085 -0.06789 -0.06936 1.44600 D24 0.34886 0.00034 -0.00035 -0.01147 -0.01201 0.33685 D25 0.10003 -0.00068 -0.00144 -0.04263 -0.04364 0.05639 D26 -2.99711 -0.00131 -0.00116 -0.09144 -0.09181 -3.08892 D27 -1.19665 -0.00072 -0.00047 -0.01308 -0.01412 -1.21077 D28 3.09200 -0.00030 -0.00003 -0.00300 -0.00311 3.08890 D29 0.54580 0.00053 -0.00004 0.00971 0.00992 0.55572 D30 1.12434 -0.00108 -0.00073 -0.03194 -0.03310 1.09124 D31 -2.19546 -0.00064 -0.00013 -0.02975 -0.02998 -2.22544 D32 -0.22039 0.00020 -0.00036 -0.02680 -0.02725 -0.24764 D33 1.93935 -0.00064 -0.00048 -0.03812 -0.03875 1.90060 D34 -0.24789 -0.00075 -0.00008 -0.02336 -0.02338 -0.27127 D35 1.72719 0.00009 -0.00032 -0.02041 -0.02065 1.70654 D36 -2.39626 -0.00075 -0.00043 -0.03173 -0.03215 -2.42841 D37 -2.91208 -0.00022 0.00039 0.00103 0.00132 -2.91076 D38 -0.93701 0.00062 0.00015 0.00398 0.00406 -0.93295 D39 1.22273 -0.00022 0.00004 -0.00734 -0.00745 1.21528 D40 1.86051 -0.00093 0.00028 -0.00940 -0.00909 1.85141 D41 -2.44761 -0.00009 0.00005 -0.00644 -0.00636 -2.45397 D42 -0.28787 -0.00093 -0.00007 -0.01776 -0.01786 -0.30573 D43 -1.63384 0.00192 0.00066 0.03970 0.04060 -1.59324 D44 0.03704 -0.00019 -0.00051 -0.01092 -0.01141 0.02563 D45 -2.46764 0.00063 0.00044 0.02511 0.02568 -2.44196 D46 2.06808 -0.00005 -0.00009 -0.00404 -0.00411 2.06398 D47 -2.01144 0.00159 0.00088 0.04211 0.04317 -1.96827 D48 0.16854 0.00036 0.00046 0.02145 0.02194 0.19048 D49 2.13617 0.00142 0.00033 0.03067 0.03108 2.16725 D50 0.22923 0.00051 -0.00010 0.00205 0.00190 0.23113 D51 2.40921 -0.00072 -0.00052 -0.01861 -0.01933 2.38988 D52 -1.90635 0.00035 -0.00065 -0.00939 -0.01019 -1.91653 D53 2.34424 0.00033 -0.00005 0.00619 0.00617 2.35042 D54 -1.75896 -0.00090 -0.00047 -0.01447 -0.01506 -1.77402 D55 0.20867 0.00016 -0.00060 -0.00525 -0.00592 0.20275 D56 -1.65688 0.00057 0.00035 0.00728 0.00804 -1.64884 D57 0.52310 -0.00066 -0.00008 -0.01338 -0.01319 0.50991 D58 2.49073 0.00040 -0.00020 -0.00417 -0.00405 2.48668 D59 0.10763 0.00033 -0.00019 0.01380 0.01356 0.12119 D60 -2.04541 0.00049 0.00053 0.02774 0.02827 -2.01714 D61 2.25657 0.00045 0.00036 0.02676 0.02709 2.28366 D62 -2.03631 -0.00068 -0.00023 -0.00079 -0.00105 -2.03737 D63 2.09383 -0.00052 0.00048 0.01316 0.01366 2.10749 D64 0.11262 -0.00056 0.00032 0.01218 0.01248 0.12510 D65 2.26255 0.00029 -0.00057 0.00652 0.00589 2.26843 D66 0.10950 0.00045 0.00015 0.02046 0.02060 0.13010 D67 -1.87170 0.00042 -0.00002 0.01948 0.01942 -1.85229 D68 -0.17843 -0.00071 0.00017 -0.02529 -0.02509 -0.20352 D69 1.79175 0.00017 -0.00014 -0.02080 -0.02100 1.77075 D70 -2.33034 -0.00086 -0.00036 -0.03544 -0.03598 -2.36632 D71 -2.15107 -0.00074 0.00067 -0.02886 -0.02813 -2.17920 D72 -0.18090 0.00013 0.00035 -0.02437 -0.02403 -0.20493 D73 1.98020 -0.00089 0.00014 -0.03900 -0.03901 1.94119 D74 1.96102 -0.00084 0.00000 -0.00717 -0.00715 1.95387 D75 -2.35199 0.00003 -0.00031 -0.00268 -0.00306 -2.35505 D76 -0.19089 -0.00100 -0.00052 -0.01731 -0.01804 -0.20893 D77 2.26904 0.00075 -0.00002 0.02131 0.02122 2.29026 D78 -1.85744 0.00054 -0.00028 0.01364 0.01339 -1.84405 D79 0.12387 0.00055 -0.00034 0.01200 0.01164 0.13551 D80 -2.03497 -0.00034 -0.00015 0.01774 0.01749 -2.01748 D81 0.12173 -0.00055 -0.00041 0.01007 0.00966 0.13139 D82 2.10304 -0.00055 -0.00047 0.00843 0.00791 2.11095 D83 0.13315 0.00021 0.00043 0.00155 0.00191 0.13505 D84 2.28984 0.00001 0.00017 -0.00612 -0.00592 2.28392 D85 -2.01203 0.00001 0.00011 -0.00775 -0.00767 -2.01970 D86 0.01162 -0.00023 0.00038 0.01297 0.01338 0.02500 D87 -2.16512 0.00033 0.00084 0.02636 0.02718 -2.13794 D88 2.14415 0.00084 0.00046 0.02497 0.02548 2.16963 D89 -2.13601 -0.00114 -0.00009 -0.00761 -0.00767 -2.14369 D90 1.97043 -0.00058 0.00037 0.00578 0.00613 1.97655 D91 -0.00349 -0.00007 -0.00001 0.00440 0.00443 0.00094 D92 2.16642 -0.00031 -0.00047 -0.00362 -0.00413 2.16230 D93 -0.01032 0.00025 -0.00001 0.00977 0.00968 -0.00064 D94 -1.98423 0.00076 -0.00039 0.00838 0.00798 -1.97626 Item Value Threshold Converged? Maximum Force 0.016147 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.223009 0.001800 NO RMS Displacement 0.045045 0.001200 NO Predicted change in Energy=-3.015340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109847 -1.059997 0.434839 2 6 0 0.940507 -0.737427 1.317897 3 6 0 0.803043 0.604775 1.350590 4 6 0 1.883564 1.199253 0.501101 5 8 0 2.685053 0.152183 -0.000264 6 1 0 0.346344 -1.520414 1.800456 7 1 0 -0.696834 1.965886 0.132973 8 8 0 2.186590 2.335206 0.184021 9 8 0 2.635010 -2.086877 0.050730 10 6 0 -1.550081 1.492415 -0.417749 11 6 0 -0.996870 0.709934 -1.585153 12 1 0 -2.122956 2.368498 -0.852138 13 1 0 0.081471 1.231224 1.867347 14 1 0 -1.540154 1.043591 -2.514360 15 1 0 0.074642 1.030821 -1.731387 16 6 0 -1.741531 -1.504856 -0.429954 17 1 0 -2.408081 -2.285901 -0.882256 18 1 0 -0.967997 -2.079579 0.162671 19 6 0 -2.571919 -0.700155 0.547517 20 1 0 -3.653738 -0.962106 0.390563 21 1 0 -2.318875 -1.077248 1.577162 22 6 0 -2.465585 0.803770 0.566937 23 1 0 -2.164461 1.114151 1.606161 24 1 0 -3.499800 1.225076 0.419724 25 6 0 -1.021837 -0.797527 -1.554855 26 1 0 0.043577 -1.167238 -1.547701 27 1 0 -1.457135 -1.148643 -2.531789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500400 0.000000 3 C 2.306036 1.349619 0.000000 4 C 2.271521 2.303746 1.497519 0.000000 5 O 1.410516 2.360592 2.360425 1.410711 0.000000 6 H 2.277463 1.094971 2.219771 3.383484 3.392599 7 H 4.138182 3.375327 2.363228 2.716928 3.839847 8 O 3.405319 3.504208 2.503893 1.217683 2.246778 9 O 1.215655 2.509595 3.505814 3.400905 2.240200 10 C 4.542773 3.766655 3.074430 3.566532 4.461712 11 C 4.106666 3.778356 3.445189 3.590095 4.047161 12 H 5.597099 4.872436 4.064998 4.387550 5.362340 13 H 3.378770 2.217076 1.086344 2.261679 3.380967 14 H 5.142506 4.900193 4.541032 4.564984 4.996765 15 H 3.634022 3.629677 3.195414 2.878293 3.253157 16 C 3.972264 3.291999 3.754429 4.617400 4.746057 17 H 4.863050 4.295519 4.863428 5.698965 5.715083 18 H 3.253729 2.603518 3.428337 4.358518 4.283933 19 C 4.696926 3.596110 3.706499 4.843680 5.353718 20 H 5.764586 4.692283 4.820754 5.945201 6.447841 21 H 4.573705 3.287289 3.553436 4.899067 5.388791 22 C 4.942232 3.813226 3.367142 4.367590 5.222581 23 H 4.936459 3.626605 3.021731 4.197012 5.198439 24 H 6.057221 4.937049 4.445868 5.384041 6.291255 25 C 3.719572 3.479527 3.706515 4.081108 4.130343 26 H 2.865561 3.033294 3.480936 3.630899 3.333591 27 H 4.640270 4.553885 4.822422 5.086385 5.025783 6 7 8 9 10 6 H 0.000000 7 H 4.002875 0.000000 8 O 4.567841 2.907428 0.000000 9 O 2.936054 5.247174 4.446759 0.000000 10 C 4.194520 1.120492 3.877517 5.526825 0.000000 11 C 4.270951 2.149278 3.988220 4.867116 1.510348 12 H 5.315764 1.779429 4.432486 6.580562 1.133315 13 H 2.765167 2.038023 2.912712 4.564040 2.819901 14 H 5.361962 2.927488 4.778928 5.814767 2.144135 15 H 4.365380 2.223817 3.135368 4.410382 2.139729 16 C 3.055191 3.668014 5.527493 4.441162 3.003404 17 H 3.920430 4.694332 6.603225 5.132528 3.902256 18 H 2.173131 4.054652 5.426067 3.604754 3.665358 19 C 3.280083 3.285661 5.655878 5.411276 2.604468 20 H 4.277869 4.169266 6.710020 6.397574 3.332179 21 H 2.711024 3.738632 5.821074 5.281129 3.342736 22 C 3.851019 2.160398 4.912704 5.885439 1.510625 23 H 3.644561 2.247146 4.737626 5.975020 2.148664 24 H 4.923105 2.913357 5.798533 6.981482 2.138746 25 C 3.694942 3.254358 4.809544 4.196768 2.610726 26 H 3.380319 3.631713 4.456286 3.180605 3.300044 27 H 4.707346 4.168850 5.726217 4.929031 3.384227 11 12 13 14 15 11 C 0.000000 12 H 2.134530 0.000000 13 H 3.654355 3.680827 0.000000 14 H 1.126903 2.204091 4.675919 0.000000 15 H 1.128048 2.718805 3.604316 1.794652 0.000000 16 C 2.606587 3.914920 4.010868 3.298467 3.379626 17 H 3.385352 4.663222 5.111590 3.808225 4.229136 18 H 3.291976 4.706290 3.868944 4.153077 3.788027 19 C 3.002900 3.402534 3.537323 3.671550 3.897944 20 H 3.709194 3.870468 4.576393 4.114442 4.730249 21 H 3.865482 4.220551 3.342890 4.673854 4.595583 22 C 2.607187 2.139987 2.891587 3.226194 3.433162 23 H 3.422155 2.760135 2.264096 4.168144 4.019920 24 H 3.248009 2.195620 3.862790 3.532987 4.176321 25 C 1.507972 3.424908 4.128509 2.139864 2.139226 26 H 2.146557 4.204653 4.173321 2.886243 2.205940 27 H 2.135948 3.954090 5.232922 2.193875 2.781556 16 17 18 19 20 16 C 0.000000 17 H 1.122006 0.000000 18 H 1.131312 1.791168 0.000000 19 C 1.514112 2.141421 2.150228 0.000000 20 H 2.150432 2.219045 2.917856 1.124093 0.000000 21 H 2.131828 2.741813 2.197800 1.125344 1.789731 22 C 2.616830 3.413142 3.274127 1.507805 2.135681 23 H 3.344223 4.220418 3.703391 2.139733 2.829571 24 H 3.356485 3.900508 4.170953 2.140983 2.192786 25 C 1.511184 2.142270 2.143934 2.613849 3.276987 26 H 2.133062 2.775761 2.186555 3.383626 4.179603 27 H 2.150693 2.217795 2.892406 3.305451 3.660601 21 22 23 24 25 21 H 0.000000 22 C 2.140165 0.000000 23 H 2.197024 1.125611 0.000000 24 H 2.834597 1.126397 1.789712 0.000000 25 C 3.401483 3.024990 3.866798 3.759015 0.000000 26 H 3.918424 3.827853 4.475155 4.706320 1.127760 27 H 4.198949 3.798815 4.768981 4.303307 1.125685 26 27 26 H 0.000000 27 H 1.794690 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018227 1.091181 -0.158383 2 6 0 0.983616 0.722908 -1.180712 3 6 0 0.856101 -0.620667 -1.176638 4 6 0 1.810197 -1.170791 -0.161932 5 8 0 2.531232 -0.097312 0.401856 6 1 0 0.459725 1.480489 -1.772802 7 1 0 -0.793972 -1.944415 -0.123169 8 8 0 2.069787 -2.290280 0.240698 9 8 0 2.481927 2.137324 0.251965 10 6 0 -1.716779 -1.456508 0.284110 11 6 0 -1.333170 -0.622590 1.483516 12 1 0 -2.341683 -2.319257 0.670841 13 1 0 0.215064 -1.273812 -1.761972 14 1 0 -1.999033 -0.923084 2.341561 15 1 0 -0.291314 -0.927914 1.789792 16 6 0 -1.917196 1.537010 0.145856 17 1 0 -2.642399 2.329874 0.468882 18 1 0 -1.070714 2.094005 -0.357226 19 6 0 -2.601571 0.686160 -0.903059 20 1 0 -3.695495 0.944786 -0.908318 21 1 0 -2.209348 1.023447 -1.902458 22 6 0 -2.488993 -0.816331 -0.845423 23 1 0 -2.045734 -1.165895 -1.819243 24 1 0 -3.532343 -1.240354 -0.825503 25 6 0 -1.358284 0.882132 1.387801 26 1 0 -0.303302 1.260548 1.512921 27 1 0 -1.925908 1.268700 2.279729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1168968 0.5934941 0.4930507 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.9593798629 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.156309457669 A.U. after 13 cycles Convg = 0.8467D-08 -V/T = 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767818 0.002436916 0.004236465 2 6 0.001027447 -0.001440783 -0.000455121 3 6 0.007531489 -0.004203831 0.001253632 4 6 0.002321629 0.001225160 0.000677515 5 8 -0.003823466 0.001202484 -0.000807233 6 1 0.002247233 0.002153445 -0.000863323 7 1 0.001805786 0.000224896 0.001025079 8 8 0.000235312 -0.001956903 -0.000097043 9 8 0.000731678 -0.002055121 -0.000781534 10 6 -0.005917805 0.002042724 -0.004848857 11 6 -0.001865444 0.001524251 -0.001564539 12 1 0.001544531 -0.002142368 0.001500392 13 1 -0.001893389 0.000780615 0.003489512 14 1 -0.000316574 -0.000255924 0.000862455 15 1 -0.000737158 0.000503101 -0.000074803 16 6 0.001623656 0.002851876 0.002778729 17 1 -0.001227021 -0.001263286 -0.000760413 18 1 -0.001969876 0.001737954 -0.001244832 19 6 0.001153314 -0.003215088 -0.002412343 20 1 -0.000622122 -0.000550232 -0.001242165 21 1 -0.000377277 -0.000202448 0.001123760 22 6 0.000012099 0.001701271 -0.003058899 23 1 0.000693793 0.000927220 -0.000218403 24 1 -0.000167650 -0.000590165 -0.000121765 25 6 -0.000873787 -0.001539261 0.001602374 26 1 -0.000102752 0.000518050 -0.000563274 27 1 -0.000265828 -0.000414552 0.000564635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007531489 RMS 0.001996438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003902778 RMS 0.000962008 Search for a local minimum. Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -3.15D-03 DEPred=-3.02D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 4.24D-01 DXNew= 2.4000D+00 1.2706D+00 Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00511 0.00729 0.00845 0.00887 Eigenvalues --- 0.01036 0.01088 0.01308 0.01548 0.01610 Eigenvalues --- 0.01650 0.01920 0.02673 0.02748 0.02834 Eigenvalues --- 0.03431 0.03945 0.04303 0.04352 0.04606 Eigenvalues --- 0.04859 0.05000 0.05013 0.05801 0.06409 Eigenvalues --- 0.07060 0.07173 0.07953 0.09092 0.09369 Eigenvalues --- 0.09546 0.09597 0.09760 0.09844 0.09988 Eigenvalues --- 0.10887 0.12321 0.12992 0.13057 0.15524 Eigenvalues --- 0.16681 0.20122 0.21612 0.21867 0.23668 Eigenvalues --- 0.24239 0.24574 0.24730 0.25020 0.25199 Eigenvalues --- 0.25655 0.28236 0.28884 0.29383 0.29955 Eigenvalues --- 0.30240 0.30766 0.31016 0.31060 0.31131 Eigenvalues --- 0.31152 0.31206 0.31233 0.31323 0.31363 Eigenvalues --- 0.32211 0.32965 0.34104 0.39888 0.43638 Eigenvalues --- 0.44727 0.59747 0.76586 0.96583 0.97132 RFO step: Lambda=-2.26550352D-03 EMin= 4.04920527D-03 Quartic linear search produced a step of 0.32464. Iteration 1 RMS(Cart)= 0.04541734 RMS(Int)= 0.00202933 Iteration 2 RMS(Cart)= 0.00187688 RMS(Int)= 0.00040180 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00040176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83534 -0.00286 -0.00419 -0.00543 -0.00940 2.82594 R2 2.66549 -0.00045 -0.00477 -0.00030 -0.00534 2.66015 R3 2.29726 0.00230 -0.00118 0.00295 0.00177 2.29902 R4 2.55041 -0.00043 0.00078 0.00471 0.00592 2.55634 R5 2.06920 -0.00314 -0.00237 -0.00945 -0.01182 2.05738 R6 6.22098 0.00271 0.02895 0.09154 0.12072 6.34170 R7 2.82990 0.00010 -0.00281 0.00117 -0.00161 2.82829 R8 4.46585 0.00177 0.01594 0.03056 0.04722 4.51307 R9 5.80983 0.00390 0.03910 0.08835 0.12653 5.93636 R10 2.05289 0.00295 -0.00104 0.01277 0.01139 2.06428 R11 2.66586 -0.00225 -0.00007 -0.00210 -0.00254 2.66332 R12 2.30109 -0.00174 0.00009 -0.00135 -0.00126 2.29983 R13 2.11742 0.00263 -0.00111 0.01063 0.01020 2.12763 R14 2.85414 -0.00175 0.01372 -0.00512 0.00850 2.86264 R15 2.14165 -0.00301 0.00130 -0.01696 -0.01566 2.12599 R16 5.32884 0.00272 0.02105 0.05950 0.08060 5.40944 R17 2.85467 -0.00226 0.00589 -0.01035 -0.00451 2.85016 R18 2.12954 -0.00063 0.00106 -0.00243 -0.00137 2.12817 R19 2.13170 -0.00055 0.00253 -0.00150 0.00103 2.13273 R20 2.84965 0.00035 -0.00234 0.00188 -0.00051 2.84914 R21 2.12028 0.00191 0.00020 0.00711 0.00731 2.12760 R22 2.13787 -0.00288 -0.00147 -0.00773 -0.00919 2.12868 R23 2.86126 -0.00390 0.00524 -0.00363 0.00166 2.86292 R24 2.85572 -0.00180 0.00065 -0.00162 -0.00095 2.85478 R25 2.12423 0.00090 -0.00111 0.00382 0.00271 2.12694 R26 2.12659 0.00101 0.00174 0.00543 0.00717 2.13376 R27 2.84934 0.00115 -0.00525 0.00581 0.00057 2.84991 R28 2.12710 0.00024 0.00092 0.00136 0.00228 2.12938 R29 2.12858 -0.00005 -0.00127 -0.00067 -0.00194 2.12664 R30 2.13116 -0.00027 0.00089 0.00003 0.00091 2.13207 R31 2.12724 -0.00026 -0.00153 -0.00095 -0.00248 2.12476 A1 1.89084 -0.00033 0.00235 -0.00078 -0.00021 1.89063 A2 2.35216 -0.00007 -0.00505 -0.00163 -0.00707 2.34509 A3 2.04014 0.00040 0.00303 0.00320 0.00583 2.04597 A4 1.88330 0.00036 -0.00092 0.00188 0.00008 1.88339 A5 2.12768 -0.00035 0.00572 0.00039 0.00562 2.13330 A6 2.27208 0.00000 -0.00473 -0.00292 -0.00811 2.26397 A7 1.88342 -0.00009 0.00005 0.00058 -0.00020 1.88323 A8 2.24587 0.00049 -0.00097 -0.00011 -0.00191 2.24395 A9 2.28189 -0.00039 -0.01152 -0.01595 -0.02728 2.25461 A10 1.50778 0.00013 -0.00333 -0.01192 -0.01403 1.49375 A11 2.11786 0.00048 0.01193 0.01550 0.02631 2.14417 A12 1.03723 -0.00036 -0.00307 -0.00819 -0.01110 1.02613 A13 1.89325 -0.00089 -0.00019 -0.00265 -0.00464 1.88861 A14 2.34284 0.00151 0.00103 0.00668 0.00774 2.35058 A15 2.04708 -0.00062 -0.00046 -0.00376 -0.00421 2.04287 A16 1.87187 0.00103 0.00010 0.00758 0.00547 1.87734 A17 2.08652 0.00019 0.01719 0.03634 0.05320 2.13972 A18 1.89642 0.00020 -0.01155 0.00050 -0.01092 1.88549 A19 1.82003 0.00034 0.00745 0.01230 0.01960 1.83964 A20 0.64394 -0.00025 -0.00704 -0.02309 -0.02992 0.61402 A21 1.91107 0.00025 0.00265 0.00011 0.00249 1.91356 A22 1.86438 -0.00027 -0.00209 -0.00407 -0.00611 1.85826 A23 1.94597 0.00070 -0.00357 0.00556 0.00161 1.94758 A24 2.08247 -0.00017 0.00072 -0.00552 -0.00501 2.07747 A25 2.31131 -0.00024 -0.00002 -0.00809 -0.00818 2.30313 A26 1.87119 -0.00029 0.00440 -0.00085 0.00359 1.87478 A27 1.34919 0.00023 0.00418 0.01619 0.02052 1.36971 A28 1.88321 -0.00008 0.00352 -0.00226 0.00131 1.88452 A29 1.87627 0.00003 -0.00019 -0.00459 -0.00463 1.87165 A30 2.09014 -0.00082 0.00031 -0.00159 -0.00164 2.08850 A31 1.84089 -0.00004 -0.00062 0.00124 0.00056 1.84145 A32 1.88028 0.00076 -0.00038 0.00403 0.00382 1.88410 A33 1.87832 0.00022 -0.00276 0.00353 0.00079 1.87911 A34 1.62307 0.00009 0.01049 0.01465 0.02468 1.64775 A35 1.83768 0.00020 0.00054 0.01521 0.01584 1.85352 A36 1.88010 -0.00045 0.00233 0.00635 0.00871 1.88881 A37 1.88459 -0.00048 0.00146 0.00464 0.00604 1.89063 A38 1.88263 -0.00020 -0.00162 -0.01067 -0.01246 1.87017 A39 1.87768 0.00022 -0.00522 -0.00882 -0.01412 1.86356 A40 2.08631 0.00068 0.00241 -0.00394 -0.00174 2.08457 A41 1.89001 -0.00032 0.00438 -0.00544 -0.00103 1.88897 A42 1.86425 0.00058 -0.00447 0.00607 0.00167 1.86592 A43 2.09409 -0.00098 0.00389 -0.00324 0.00051 2.09460 A44 1.84011 -0.00004 0.00122 0.00106 0.00227 1.84238 A45 1.87769 0.00100 -0.00245 0.00220 -0.00022 1.87748 A46 1.88240 -0.00015 -0.00277 -0.00011 -0.00288 1.87952 A47 2.08178 0.00064 -0.00523 0.00275 -0.00271 2.07907 A48 1.89018 -0.00076 0.00183 -0.00703 -0.00521 1.88497 A49 1.87627 -0.00010 0.00348 -0.00213 0.00144 1.87771 A50 1.88157 0.00008 -0.00320 0.00763 0.00444 1.88601 A51 1.88245 -0.00013 0.00345 -0.00283 0.00075 1.88320 A52 1.83709 0.00025 0.00035 0.00154 0.00185 1.83894 A53 2.08374 0.00025 -0.00365 -0.00030 -0.00415 2.07959 A54 1.88831 -0.00084 0.00185 -0.00294 -0.00102 1.88728 A55 1.87630 0.00072 0.00156 0.00231 0.00389 1.88019 A56 1.86685 0.00070 -0.00265 0.00889 0.00624 1.87310 A57 1.89216 -0.00085 0.00418 -0.00679 -0.00248 1.88968 A58 1.84271 0.00000 -0.00110 -0.00135 -0.00247 1.84024 D1 0.04378 -0.00091 -0.00980 -0.05663 -0.06605 -0.02228 D2 -3.11295 -0.00038 -0.02290 -0.09750 -0.12039 3.04985 D3 -3.10893 0.00007 -0.03075 0.03836 0.00774 -3.10119 D4 0.01753 0.00060 -0.04385 -0.00251 -0.04659 -0.02906 D5 -0.06132 0.00119 0.01465 0.09420 0.10877 0.04745 D6 3.08912 0.00042 0.03104 0.01861 0.04954 3.13866 D7 -0.00842 0.00018 0.00108 -0.00343 -0.00250 -0.01092 D8 1.73725 0.00052 -0.00389 -0.01924 -0.02263 1.71462 D9 3.13692 0.00009 -0.01706 -0.04201 -0.05800 3.07892 D10 -3.13320 -0.00040 0.01586 0.04194 0.05709 -3.07611 D11 -1.38753 -0.00007 0.01088 0.02613 0.03696 -1.35057 D12 0.01214 -0.00050 -0.00228 0.00335 0.00159 0.01373 D13 -0.02956 0.00058 0.00815 0.06242 0.07020 0.04064 D14 3.11665 -0.00004 0.02748 -0.01552 0.01127 3.12792 D15 -2.29186 0.00002 0.01042 0.06681 0.07733 -2.21454 D16 0.85435 -0.00060 0.02975 -0.01113 0.01840 0.87275 D17 3.10870 0.00066 0.02335 0.09657 0.12127 -3.05321 D18 -0.02827 0.00004 0.04268 0.01863 0.06235 0.03407 D19 0.21983 -0.00046 -0.00928 -0.03005 -0.03930 0.18053 D20 2.14206 -0.00035 -0.01223 -0.03921 -0.05151 2.09055 D21 -1.87240 0.00037 0.00726 -0.00456 0.00227 -1.87013 D22 -1.69977 -0.00025 -0.00277 -0.00761 -0.01087 -1.71064 D23 1.44600 -0.00035 -0.02252 -0.05056 -0.07368 1.37233 D24 0.33685 0.00026 -0.00390 -0.00959 -0.01369 0.32316 D25 0.05639 -0.00112 -0.01417 -0.09646 -0.11030 -0.05391 D26 -3.08892 -0.00061 -0.02980 -0.03359 -0.06323 3.13104 D27 -1.21077 -0.00018 -0.00458 0.00537 0.00058 -1.21019 D28 3.08890 -0.00011 -0.00101 0.00389 0.00292 3.09182 D29 0.55572 0.00072 0.00322 0.01214 0.01626 0.57198 D30 1.09124 -0.00006 -0.01075 -0.00138 -0.01246 1.07878 D31 -2.22544 -0.00036 -0.00973 -0.04424 -0.05400 -2.27944 D32 -0.24764 -0.00043 -0.00885 -0.04614 -0.05498 -0.30262 D33 1.90060 -0.00071 -0.01258 -0.04656 -0.05920 1.84140 D34 -0.27127 -0.00001 -0.00759 -0.03181 -0.03943 -0.31070 D35 1.70654 -0.00008 -0.00670 -0.03371 -0.04041 1.66612 D36 -2.42841 -0.00036 -0.01044 -0.03414 -0.04463 -2.47305 D37 -2.91076 -0.00016 0.00043 -0.01979 -0.01950 -2.93026 D38 -0.93295 -0.00023 0.00132 -0.02169 -0.02048 -0.95343 D39 1.21528 -0.00052 -0.00242 -0.02211 -0.02470 1.19058 D40 1.85141 -0.00076 -0.00295 -0.04027 -0.04322 1.80820 D41 -2.45397 -0.00083 -0.00206 -0.04217 -0.04420 -2.49817 D42 -0.30573 -0.00111 -0.00580 -0.04260 -0.04842 -0.35415 D43 -1.59324 0.00081 0.01318 0.01520 0.02908 -1.56417 D44 0.02563 0.00014 -0.00370 0.00112 -0.00257 0.02306 D45 -2.44196 -0.00020 0.00834 0.01370 0.02190 -2.42005 D46 2.06398 -0.00001 -0.00133 0.00019 -0.00117 2.06280 D47 -1.96827 0.00070 0.01401 0.02030 0.03433 -1.93394 D48 0.19048 0.00062 0.00712 0.02667 0.03374 0.22422 D49 2.16725 0.00049 0.01009 0.02399 0.03406 2.20131 D50 0.23113 0.00107 0.00062 0.01646 0.01701 0.24814 D51 2.38988 0.00099 -0.00628 0.02282 0.01641 2.40630 D52 -1.91653 0.00087 -0.00331 0.02014 0.01674 -1.89980 D53 2.35042 0.00033 0.00200 0.00635 0.00830 2.35872 D54 -1.77402 0.00025 -0.00489 0.01272 0.00771 -1.76631 D55 0.20275 0.00012 -0.00192 0.01004 0.00803 0.21078 D56 -1.64884 0.00014 0.00261 0.00138 0.00433 -1.64451 D57 0.50991 0.00006 -0.00428 0.00775 0.00374 0.51365 D58 2.48668 -0.00007 -0.00131 0.00507 0.00406 2.49074 D59 0.12119 0.00038 0.00440 0.03332 0.03764 0.15884 D60 -2.01714 -0.00002 0.00918 0.02394 0.03310 -1.98404 D61 2.28366 0.00004 0.00879 0.02580 0.03454 2.31819 D62 -2.03737 0.00044 -0.00034 0.03404 0.03365 -2.00372 D63 2.10749 0.00004 0.00443 0.02466 0.02911 2.13659 D64 0.12510 0.00010 0.00405 0.02651 0.03055 0.15564 D65 2.26843 0.00000 0.00191 0.02895 0.03077 2.29920 D66 0.13010 -0.00040 0.00669 0.01957 0.02622 0.15632 D67 -1.85229 -0.00034 0.00630 0.02143 0.02766 -1.82463 D68 -0.20352 -0.00005 -0.00815 -0.04174 -0.04990 -0.25343 D69 1.77075 0.00003 -0.00682 -0.04011 -0.04695 1.72379 D70 -2.36632 -0.00038 -0.01168 -0.03727 -0.04905 -2.41537 D71 -2.17920 0.00004 -0.00913 -0.05726 -0.06636 -2.24556 D72 -0.20493 0.00012 -0.00780 -0.05563 -0.06341 -0.26834 D73 1.94119 -0.00029 -0.01266 -0.05279 -0.06550 1.87569 D74 1.95387 -0.00059 -0.00232 -0.03267 -0.03503 1.91883 D75 -2.35505 -0.00051 -0.00099 -0.03104 -0.03209 -2.38713 D76 -0.20893 -0.00092 -0.00586 -0.02820 -0.03418 -0.24311 D77 2.29026 0.00027 0.00689 0.01216 0.01903 2.30929 D78 -1.84405 -0.00009 0.00435 0.01569 0.02003 -1.82403 D79 0.13551 -0.00016 0.00378 0.01529 0.01907 0.15458 D80 -2.01748 0.00038 0.00568 0.02770 0.03331 -1.98418 D81 0.13139 0.00002 0.00314 0.03123 0.03430 0.16569 D82 2.11095 -0.00005 0.00257 0.03083 0.03334 2.14429 D83 0.13505 0.00080 0.00062 0.00226 0.00286 0.13791 D84 2.28392 0.00044 -0.00192 0.00579 0.00386 2.28778 D85 -2.01970 0.00037 -0.00249 0.00539 0.00290 -2.01680 D86 0.02500 0.00003 0.00434 0.01880 0.02313 0.04813 D87 -2.13794 0.00053 0.00882 0.01959 0.02843 -2.10951 D88 2.16963 0.00026 0.00827 0.01546 0.02373 2.19336 D89 -2.14369 0.00033 -0.00249 0.02688 0.02437 -2.11931 D90 1.97655 0.00083 0.00199 0.02767 0.02967 2.00623 D91 0.00094 0.00056 0.00144 0.02353 0.02497 0.02592 D92 2.16230 -0.00004 -0.00134 0.02463 0.02325 2.18555 D93 -0.00064 0.00046 0.00314 0.02542 0.02854 0.02790 D94 -1.97626 0.00019 0.00259 0.02129 0.02385 -1.95241 Item Value Threshold Converged? Maximum Force 0.003903 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.199837 0.001800 NO RMS Displacement 0.045586 0.001200 NO Predicted change in Energy=-1.465530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105195 -1.091436 0.466533 2 6 0 0.987910 -0.735985 1.394769 3 6 0 0.853494 0.610056 1.387736 4 6 0 1.890367 1.171115 0.465714 5 8 0 2.599586 0.095728 -0.106013 6 1 0 0.386632 -1.492553 1.896141 7 1 0 -0.697895 1.945078 0.157097 8 8 0 2.191607 2.291121 0.096976 9 8 0 2.598804 -2.138069 0.091029 10 6 0 -1.567734 1.502111 -0.403966 11 6 0 -1.019191 0.733519 -1.588501 12 1 0 -2.129530 2.380612 -0.826227 13 1 0 0.114002 1.232424 1.896740 14 1 0 -1.588818 1.054928 -2.505287 15 1 0 0.040656 1.084672 -1.753245 16 6 0 -1.718417 -1.494463 -0.438929 17 1 0 -2.346974 -2.312126 -0.890523 18 1 0 -0.927106 -2.009411 0.175511 19 6 0 -2.585721 -0.705268 0.520320 20 1 0 -3.661381 -0.971102 0.322572 21 1 0 -2.363919 -1.091992 1.557722 22 6 0 -2.488717 0.799147 0.561652 23 1 0 -2.194440 1.101658 1.606451 24 1 0 -3.522758 1.216706 0.410438 25 6 0 -1.002053 -0.773752 -1.556768 26 1 0 0.074029 -1.112397 -1.539441 27 1 0 -1.415835 -1.141507 -2.535419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495423 0.000000 3 C 2.304440 1.352754 0.000000 4 C 2.272726 2.305342 1.496669 0.000000 5 O 1.407690 2.354058 2.354710 1.409368 0.000000 6 H 2.271152 1.088717 2.213008 3.376754 3.380595 7 H 4.144090 3.400275 2.388213 2.719075 3.789816 8 O 3.403782 3.506640 2.506509 1.217016 2.242187 9 O 1.216591 2.502110 3.504247 3.404845 2.242471 10 C 4.579809 3.843935 3.141385 3.581112 4.408315 11 C 4.161179 3.884301 3.518548 3.588429 3.962334 12 H 5.626654 4.936034 4.115207 4.392217 5.301315 13 H 3.377967 2.211407 1.092371 2.281900 3.388396 14 H 5.204260 5.005730 4.617188 4.576579 4.921311 15 H 3.731645 3.757935 3.278983 2.890101 3.199923 16 C 3.949975 3.355882 3.792154 4.576790 4.613533 17 H 4.811808 4.339152 4.896183 5.650435 5.557128 18 H 3.181543 2.602977 3.391405 4.258886 4.116846 19 C 4.707091 3.679190 3.782946 4.853778 5.284060 20 H 5.769627 4.777112 4.900891 5.952436 6.365651 21 H 4.600399 3.374620 3.643846 4.940961 5.367968 22 C 4.968639 3.890714 3.447977 4.395901 5.179904 23 H 4.959428 3.680909 3.095062 4.241669 5.189134 24 H 6.083133 5.012787 4.524899 5.413600 6.245511 25 C 3.721513 3.559908 3.745408 4.029769 3.979006 26 H 2.854821 3.096200 3.484649 3.540361 3.145269 27 H 4.627296 4.624804 4.858907 5.028518 4.853490 6 7 8 9 10 6 H 0.000000 7 H 4.002222 0.000000 8 O 4.561921 2.910770 0.000000 9 O 2.927255 5.248302 4.447872 0.000000 10 C 4.251829 1.125891 3.873774 5.554814 0.000000 11 C 4.367432 2.149004 3.946667 4.914949 1.514846 12 H 5.361321 1.790585 4.419563 6.604315 1.125026 13 H 2.738581 2.047782 2.945579 4.560159 2.862554 14 H 5.455697 2.945233 4.753058 5.871308 2.148480 15 H 4.481050 2.221523 3.083088 4.509049 2.140497 16 C 3.143849 3.636916 5.468650 4.396985 3.000564 17 H 3.988709 4.684096 6.539401 5.045242 3.923310 18 H 2.225672 3.961169 5.312919 3.529267 3.616211 19 C 3.368617 3.274164 5.655124 5.395971 2.600600 20 H 4.374293 4.160978 6.704511 6.372232 3.320843 21 H 2.800091 3.736466 5.859356 5.279592 3.348358 22 C 3.911571 2.164224 4.934303 5.893352 1.508239 23 H 3.670937 2.247583 4.788606 5.980595 2.143572 24 H 4.983044 2.928234 5.822937 6.987850 2.137014 25 C 3.790475 3.228294 4.725228 4.188408 2.613140 26 H 3.470658 3.580819 4.329657 3.175677 3.289428 27 H 4.796962 4.158376 5.632591 4.899866 3.399248 11 12 13 14 15 11 C 0.000000 12 H 2.127635 0.000000 13 H 3.698640 3.710300 0.000000 14 H 1.126177 2.206592 4.723234 0.000000 15 H 1.128594 2.692309 3.653711 1.794892 0.000000 16 C 2.602755 3.916020 4.031008 3.284208 3.387285 17 H 3.395016 4.698213 5.137030 3.810422 4.240673 18 H 3.262496 4.660644 3.815236 4.124889 3.772268 19 C 2.995204 3.397639 3.596899 3.639561 3.907792 20 H 3.679551 3.860089 4.646186 4.049333 4.715962 21 H 3.878080 4.218664 3.414372 4.660267 4.634906 22 C 2.605182 2.134538 2.957083 3.206455 3.440639 23 H 3.424099 2.749156 2.330294 4.156363 4.035282 24 H 3.239919 2.196611 3.928787 3.502534 4.170956 25 C 1.507702 3.428543 4.146931 2.141974 2.139997 26 H 2.145913 4.191116 4.160183 2.897450 2.207699 27 H 2.137686 3.979450 5.255472 2.203443 2.772911 16 17 18 19 20 16 C 0.000000 17 H 1.125875 0.000000 18 H 1.126446 1.801136 0.000000 19 C 1.514993 2.151621 2.137916 0.000000 20 H 2.151487 2.235533 2.928476 1.125530 0.000000 21 H 2.136650 2.735493 2.194675 1.129139 1.795444 22 C 2.618238 3.436412 3.236624 1.508106 2.136839 23 H 3.339165 4.232265 3.651366 2.144239 2.845452 24 H 3.365636 3.940510 4.147340 2.141050 2.193955 25 C 1.510683 2.149253 2.129145 2.612850 3.262344 26 H 2.137747 2.778795 2.178982 3.388604 4.176163 27 H 2.147418 2.223298 2.888123 3.300982 3.638630 21 22 23 24 25 21 H 0.000000 22 C 2.141060 0.000000 23 H 2.200727 1.126818 0.000000 24 H 2.826527 1.125371 1.791121 0.000000 25 C 3.414089 3.028512 3.865864 3.766400 0.000000 26 H 3.941628 3.825736 4.465941 4.707825 1.128243 27 H 4.201800 3.809077 4.774213 4.321848 1.124374 26 27 26 H 0.000000 27 H 1.792349 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047861 1.071711 -0.160218 2 6 0 1.063283 0.726465 -1.231527 3 6 0 0.903738 -0.616847 -1.232691 4 6 0 1.792209 -1.186562 -0.171530 5 8 0 2.435692 -0.118012 0.484557 6 1 0 0.551614 1.488308 -1.817271 7 1 0 -0.828036 -1.911457 -0.218537 8 8 0 2.018262 -2.307840 0.244120 9 8 0 2.504464 2.113292 0.271890 10 6 0 -1.758619 -1.447414 0.213101 11 6 0 -1.364861 -0.676417 1.456192 12 1 0 -2.389977 -2.311440 0.560275 13 1 0 0.230171 -1.231289 -1.834390 14 1 0 -2.061877 -0.978213 2.287673 15 1 0 -0.344855 -1.044511 1.768950 16 6 0 -1.855954 1.551555 0.203472 17 1 0 -2.525379 2.384820 0.557214 18 1 0 -0.977612 2.046061 -0.299380 19 6 0 -2.596919 0.767919 -0.860525 20 1 0 -3.684371 1.054742 -0.815826 21 1 0 -2.226387 1.139912 -1.860166 22 6 0 -2.523617 -0.738321 -0.876280 23 1 0 -2.093339 -1.056776 -1.867828 24 1 0 -3.576350 -1.135965 -0.866567 25 6 0 -1.314974 0.829908 1.415384 26 1 0 -0.240637 1.149296 1.544704 27 1 0 -1.853194 1.215019 2.324354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1079313 0.5939951 0.4957889 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.8679000477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.157657098385 A.U. after 13 cycles Convg = 0.9324D-08 -V/T = 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004012017 -0.001720674 -0.002259947 2 6 -0.000258186 0.005602562 -0.000891232 3 6 0.002994720 -0.005810589 0.003798402 4 6 -0.003567678 0.000618044 -0.002553400 5 8 0.003955083 0.001232505 0.001949758 6 1 0.001138587 -0.001252480 0.002392421 7 1 -0.001418470 -0.000526573 -0.000212450 8 8 0.000906281 -0.000357271 0.000967862 9 8 0.002158396 -0.000361904 0.000455032 10 6 0.001263298 -0.002366850 -0.005689124 11 6 -0.002273271 0.002837938 -0.000015909 12 1 0.000113743 0.002095252 0.000749529 13 1 0.002862027 0.000474239 0.001693672 14 1 -0.000641138 -0.000400216 0.000854888 15 1 -0.001029036 0.000241045 -0.000217056 16 6 0.001120736 0.004333202 0.003434533 17 1 0.000517275 0.001047332 0.000903469 18 1 -0.000433054 -0.001681960 0.000309120 19 6 -0.000606105 -0.004135946 -0.001738012 20 1 0.000396458 -0.000367507 -0.000903778 21 1 -0.001061476 0.000212978 -0.001323982 22 6 0.000689684 0.001147474 -0.001346630 23 1 0.000229605 0.000276675 -0.000590186 24 1 -0.000737519 -0.000472515 -0.000015805 25 6 -0.001390899 -0.000825909 0.000748384 26 1 -0.000423799 0.000348648 -0.000073437 27 1 -0.000493244 -0.000187500 -0.000426121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005810589 RMS 0.001968636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004809230 RMS 0.000908604 Search for a local minimum. Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.35D-03 DEPred=-1.47D-03 R= 9.20D-01 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 2.4000D+00 1.4072D+00 Trust test= 9.20D-01 RLast= 4.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00304 0.00430 0.00602 0.00843 0.00953 Eigenvalues --- 0.00991 0.01296 0.01509 0.01539 0.01626 Eigenvalues --- 0.01931 0.02463 0.02653 0.02687 0.02852 Eigenvalues --- 0.03444 0.03887 0.04316 0.04361 0.04652 Eigenvalues --- 0.04840 0.05006 0.05016 0.05670 0.06487 Eigenvalues --- 0.06963 0.07135 0.07918 0.09071 0.09360 Eigenvalues --- 0.09498 0.09575 0.09719 0.09826 0.10010 Eigenvalues --- 0.11086 0.12345 0.12973 0.12995 0.15410 Eigenvalues --- 0.16707 0.20154 0.21475 0.22034 0.22370 Eigenvalues --- 0.23764 0.24394 0.24651 0.25009 0.25203 Eigenvalues --- 0.25766 0.28346 0.28872 0.29369 0.30037 Eigenvalues --- 0.30242 0.30774 0.31020 0.31063 0.31118 Eigenvalues --- 0.31155 0.31204 0.31230 0.31362 0.31436 Eigenvalues --- 0.32237 0.33794 0.35041 0.39794 0.43771 Eigenvalues --- 0.46061 0.58652 0.76102 0.96442 0.96982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.63422547D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04468 -0.04468 Iteration 1 RMS(Cart)= 0.09209567 RMS(Int)= 0.00413262 Iteration 2 RMS(Cart)= 0.00512354 RMS(Int)= 0.00089037 Iteration 3 RMS(Cart)= 0.00002880 RMS(Int)= 0.00089004 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82594 0.00114 -0.00042 0.00004 -0.00022 2.82572 R2 2.66015 0.00118 -0.00024 -0.00436 -0.00449 2.65566 R3 2.29902 0.00105 0.00008 0.00442 0.00450 2.30353 R4 2.55634 -0.00269 0.00026 0.00976 0.01011 2.56645 R5 2.05738 0.00134 -0.00053 -0.00467 -0.00519 2.05218 R6 6.34170 0.00229 0.00539 0.10501 0.11146 6.45316 R7 2.82829 -0.00010 -0.00007 -0.00435 -0.00462 2.82368 R8 4.51307 0.00186 0.00211 0.08029 0.08386 4.59693 R9 5.93636 0.00257 0.00565 0.18283 0.18648 6.12284 R10 2.06428 -0.00060 0.00051 0.00828 0.00784 2.07213 R11 2.66332 0.00017 -0.00011 0.00401 0.00384 2.66716 R12 2.29983 -0.00040 -0.00006 -0.00093 -0.00099 2.29884 R13 2.12763 -0.00031 0.00046 0.00568 0.00734 2.13496 R14 2.86264 -0.00403 0.00038 -0.00896 -0.00880 2.85385 R15 2.12599 0.00130 -0.00070 -0.01274 -0.01344 2.11255 R16 5.40944 0.00210 0.00360 0.14231 0.14578 5.55522 R17 2.85016 -0.00036 -0.00020 -0.01107 -0.01144 2.83872 R18 2.12817 -0.00049 -0.00006 -0.00447 -0.00453 2.12364 R19 2.13273 -0.00086 0.00005 -0.00199 -0.00195 2.13079 R20 2.84914 0.00015 -0.00002 0.00067 0.00059 2.84973 R21 2.12760 -0.00141 0.00033 0.00619 0.00652 2.13412 R22 2.12868 0.00063 -0.00041 -0.00274 -0.00315 2.12552 R23 2.86292 -0.00481 0.00007 -0.01146 -0.01133 2.85159 R24 2.85478 -0.00081 -0.00004 0.00010 0.00009 2.85487 R25 2.12694 -0.00013 0.00012 0.00199 0.00211 2.12906 R26 2.13376 -0.00150 0.00032 0.00405 0.00437 2.13813 R27 2.84991 0.00065 0.00003 0.00625 0.00613 2.85604 R28 2.12938 -0.00041 0.00010 0.00107 0.00117 2.13055 R29 2.12664 0.00050 -0.00009 -0.00195 -0.00204 2.12461 R30 2.13207 -0.00051 0.00004 0.00004 0.00008 2.13215 R31 2.12476 0.00061 -0.00011 -0.00113 -0.00124 2.12352 A1 1.89063 -0.00029 -0.00001 0.00015 -0.00190 1.88872 A2 2.34509 0.00128 -0.00032 -0.00311 -0.00762 2.33747 A3 2.04597 -0.00087 0.00026 0.01103 0.00698 2.05295 A4 1.88339 0.00027 0.00000 -0.00206 -0.00114 1.88225 A5 2.13330 -0.00070 0.00025 0.01064 0.00979 2.14309 A6 2.26397 0.00052 -0.00036 -0.01203 -0.01354 2.25044 A7 1.88323 0.00053 -0.00001 0.00085 0.00099 1.88422 A8 2.24395 0.00027 -0.00009 0.01187 0.01057 2.25452 A9 2.25461 0.00060 -0.00122 -0.03903 -0.04013 2.21449 A10 1.49375 -0.00017 -0.00063 -0.02228 -0.02187 1.47188 A11 2.14417 -0.00110 0.00118 0.03536 0.03432 2.17848 A12 1.02613 -0.00016 -0.00050 -0.01344 -0.01279 1.01334 A13 1.88861 0.00039 -0.00021 -0.00211 -0.00368 1.88494 A14 2.35058 0.00013 0.00035 0.01376 0.01117 2.36174 A15 2.04287 -0.00044 -0.00019 -0.00592 -0.00886 2.03402 A16 1.87734 -0.00083 0.00024 0.00362 0.00581 1.88315 A17 2.13972 0.00076 0.00238 0.07479 0.07599 2.21571 A18 1.88549 0.00083 -0.00049 -0.00545 -0.00588 1.87961 A19 1.83964 -0.00012 0.00088 0.02121 0.02181 1.86145 A20 0.61402 -0.00048 -0.00134 -0.05160 -0.05199 0.56203 A21 1.91356 -0.00034 0.00011 0.00578 0.00610 1.91967 A22 1.85826 0.00001 -0.00027 -0.01043 -0.01052 1.84775 A23 1.94758 0.00060 0.00007 0.00715 0.00658 1.95416 A24 2.07747 -0.00020 -0.00022 -0.01124 -0.01249 2.06498 A25 2.30313 -0.00051 -0.00037 -0.02108 -0.02143 2.28170 A26 1.87478 -0.00018 0.00016 0.00409 0.00477 1.87955 A27 1.36971 0.00016 0.00092 0.04235 0.04314 1.41285 A28 1.88452 -0.00004 0.00006 -0.00380 -0.00325 1.88127 A29 1.87165 0.00031 -0.00021 -0.00796 -0.00732 1.86432 A30 2.08850 -0.00111 -0.00007 -0.00691 -0.00914 2.07936 A31 1.84145 -0.00004 0.00002 0.00530 0.00494 1.84639 A32 1.88410 0.00091 0.00017 0.00754 0.00864 1.89274 A33 1.87911 0.00007 0.00004 0.00729 0.00763 1.88674 A34 1.64775 0.00045 0.00110 0.02446 0.02464 1.67239 A35 1.85352 -0.00039 0.00071 0.00746 0.00797 1.86149 A36 1.88881 -0.00098 0.00039 0.00058 0.00144 1.89025 A37 1.89063 -0.00040 0.00027 0.00564 0.00640 1.89703 A38 1.87017 0.00034 -0.00056 -0.00430 -0.00446 1.86571 A39 1.86356 0.00098 -0.00063 -0.00024 -0.00055 1.86301 A40 2.08457 0.00040 -0.00008 -0.00750 -0.00908 2.07549 A41 1.88897 0.00002 -0.00005 -0.00451 -0.00397 1.88501 A42 1.86592 0.00027 0.00007 0.00068 0.00126 1.86718 A43 2.09460 -0.00138 0.00002 -0.00747 -0.00923 2.08537 A44 1.84238 -0.00023 0.00010 0.00279 0.00263 1.84501 A45 1.87748 0.00109 -0.00001 0.00506 0.00553 1.88300 A46 1.87952 0.00031 -0.00013 0.00469 0.00510 1.88462 A47 2.07907 0.00091 -0.00012 -0.00257 -0.00465 2.07442 A48 1.88497 -0.00022 -0.00023 -0.00466 -0.00424 1.88073 A49 1.87771 -0.00027 0.00006 -0.00392 -0.00336 1.87435 A50 1.88601 -0.00055 0.00020 0.01177 0.01244 1.89844 A51 1.88320 -0.00013 0.00003 -0.00339 -0.00263 1.88057 A52 1.83894 0.00022 0.00008 0.00348 0.00325 1.84219 A53 2.07959 0.00077 -0.00019 -0.00761 -0.00943 2.07016 A54 1.88728 -0.00073 -0.00005 0.00142 0.00188 1.88916 A55 1.88019 0.00016 0.00017 0.00275 0.00338 1.88357 A56 1.87310 0.00009 0.00028 0.00955 0.01016 1.88325 A57 1.88968 -0.00052 -0.00011 -0.00424 -0.00369 1.88599 A58 1.84024 0.00019 -0.00011 -0.00131 -0.00163 1.83860 D1 -0.02228 0.00078 -0.00295 0.01686 0.01389 -0.00839 D2 3.04985 0.00205 -0.00538 -0.03105 -0.03659 3.01327 D3 -3.10119 -0.00178 0.00035 -0.15209 -0.15118 3.03082 D4 -0.02906 -0.00051 -0.00208 -0.19999 -0.20165 -0.23071 D5 0.04745 -0.00141 0.00486 -0.01393 -0.00918 0.03827 D6 3.13866 0.00074 0.00221 0.12137 0.12438 -3.02015 D7 -0.01092 0.00012 -0.00011 -0.01246 -0.01244 -0.02336 D8 1.71462 0.00046 -0.00101 -0.03658 -0.03662 1.67799 D9 3.07892 0.00079 -0.00259 -0.07319 -0.07433 3.00459 D10 -3.07611 -0.00121 0.00255 0.03897 0.04084 -3.03527 D11 -1.35057 -0.00087 0.00165 0.01485 0.01665 -1.33392 D12 0.01373 -0.00055 0.00007 -0.02176 -0.02105 -0.00732 D13 0.04064 -0.00096 0.00314 0.00401 0.00689 0.04752 D14 3.12792 0.00101 0.00050 0.14270 0.14275 -3.01252 D15 -2.21454 -0.00127 0.00345 -0.00087 0.00308 -2.21146 D16 0.87275 0.00070 0.00082 0.13782 0.13894 1.01169 D17 -3.05321 -0.00163 0.00542 0.06265 0.06985 -2.98336 D18 0.03407 0.00033 0.00279 0.20134 0.20571 0.23979 D19 0.18053 0.00013 -0.00176 -0.09658 -0.09883 0.08171 D20 2.09055 0.00073 -0.00230 -0.11134 -0.11357 1.97697 D21 -1.87013 -0.00048 0.00010 -0.03455 -0.03517 -1.90530 D22 -1.71064 -0.00047 -0.00049 -0.04490 -0.04548 -1.75611 D23 1.37233 0.00034 -0.00329 -0.11504 -0.11863 1.25370 D24 0.32316 -0.00038 -0.00061 -0.02687 -0.02726 0.29591 D25 -0.05391 0.00147 -0.00493 0.00651 0.00176 -0.05215 D26 3.13104 -0.00011 -0.00283 -0.10488 -0.10567 3.02537 D27 -1.21019 -0.00004 0.00003 0.00221 0.00278 -1.20741 D28 3.09182 -0.00036 0.00013 0.00645 0.00711 3.09893 D29 0.57198 -0.00016 0.00073 0.02067 0.02367 0.59565 D30 1.07878 0.00008 -0.00056 -0.01219 -0.01329 1.06549 D31 -2.27944 -0.00059 -0.00241 -0.11941 -0.12189 -2.40134 D32 -0.30262 -0.00051 -0.00246 -0.11897 -0.12128 -0.42389 D33 1.84140 -0.00096 -0.00265 -0.12109 -0.12390 1.71749 D34 -0.31070 -0.00035 -0.00176 -0.10255 -0.10460 -0.41531 D35 1.66612 -0.00026 -0.00181 -0.10212 -0.10399 1.56214 D36 -2.47305 -0.00072 -0.00199 -0.10423 -0.10661 -2.57966 D37 -2.93026 -0.00028 -0.00087 -0.06281 -0.06449 -2.99474 D38 -0.95343 -0.00019 -0.00091 -0.06237 -0.06387 -1.01730 D39 1.19058 -0.00065 -0.00110 -0.06449 -0.06650 1.12408 D40 1.80820 -0.00072 -0.00193 -0.11347 -0.11520 1.69299 D41 -2.49817 -0.00063 -0.00197 -0.11303 -0.11458 -2.61275 D42 -0.35415 -0.00109 -0.00216 -0.11515 -0.11721 -0.47137 D43 -1.56417 -0.00032 0.00130 0.00871 0.01139 -1.55277 D44 0.02306 0.00013 -0.00011 -0.03026 -0.03048 -0.00742 D45 -2.42005 -0.00016 0.00098 0.01443 0.01416 -2.40589 D46 2.06280 -0.00005 -0.00005 -0.02815 -0.02857 2.03423 D47 -1.93394 0.00045 0.00153 0.04334 0.04515 -1.88879 D48 0.22422 0.00018 0.00151 0.05344 0.05493 0.27915 D49 2.20131 0.00019 0.00152 0.05329 0.05501 2.25632 D50 0.24814 0.00114 0.00076 0.03176 0.03229 0.28043 D51 2.40630 0.00087 0.00073 0.04186 0.04208 2.44838 D52 -1.89980 0.00089 0.00075 0.04170 0.04216 -1.85763 D53 2.35872 0.00086 0.00037 0.01335 0.01362 2.37234 D54 -1.76631 0.00060 0.00034 0.02345 0.02341 -1.74291 D55 0.21078 0.00061 0.00036 0.02329 0.02349 0.23427 D56 -1.64451 0.00036 0.00019 0.00135 0.00252 -1.64198 D57 0.51365 0.00010 0.00017 0.01145 0.01231 0.52596 D58 2.49074 0.00011 0.00018 0.01129 0.01239 2.50313 D59 0.15884 0.00018 0.00168 0.08225 0.08361 0.24244 D60 -1.98404 0.00012 0.00148 0.07365 0.07517 -1.90887 D61 2.31819 0.00019 0.00154 0.07310 0.07445 2.39265 D62 -2.00372 0.00027 0.00150 0.08604 0.08740 -1.91632 D63 2.13659 0.00021 0.00130 0.07744 0.07896 2.21555 D64 0.15564 0.00028 0.00136 0.07689 0.07824 0.23389 D65 2.29920 -0.00017 0.00137 0.07263 0.07351 2.37271 D66 0.15632 -0.00022 0.00117 0.06403 0.06507 0.22139 D67 -1.82463 -0.00016 0.00124 0.06349 0.06435 -1.76027 D68 -0.25343 0.00002 -0.00223 -0.12105 -0.12328 -0.37671 D69 1.72379 -0.00010 -0.00210 -0.11964 -0.12151 1.60228 D70 -2.41537 -0.00045 -0.00219 -0.11811 -0.12020 -2.53557 D71 -2.24556 0.00077 -0.00296 -0.12784 -0.13099 -2.37654 D72 -0.26834 0.00065 -0.00283 -0.12643 -0.12922 -0.39755 D73 1.87569 0.00031 -0.00293 -0.12490 -0.12791 1.74778 D74 1.91883 -0.00112 -0.00157 -0.11857 -0.12022 1.79862 D75 -2.38713 -0.00123 -0.00143 -0.11715 -0.11845 -2.50558 D76 -0.24311 -0.00158 -0.00153 -0.11563 -0.11714 -0.36025 D77 2.30929 0.00011 0.00085 0.03259 0.03346 2.34275 D78 -1.82403 -0.00024 0.00089 0.03721 0.03784 -1.78619 D79 0.15458 -0.00024 0.00085 0.03837 0.03917 0.19375 D80 -1.98418 -0.00004 0.00149 0.04379 0.04551 -1.93867 D81 0.16569 -0.00039 0.00153 0.04841 0.04989 0.21558 D82 2.14429 -0.00039 0.00149 0.04958 0.05122 2.19552 D83 0.13791 0.00152 0.00013 0.03255 0.03281 0.17073 D84 2.28778 0.00117 0.00017 0.03717 0.03719 2.32497 D85 -2.01680 0.00117 0.00013 0.03834 0.03853 -1.97828 D86 0.04813 0.00051 0.00103 0.08250 0.08355 0.13168 D87 -2.10951 0.00061 0.00127 0.08043 0.08193 -2.02759 D88 2.19336 0.00070 0.00106 0.07226 0.07328 2.26664 D89 -2.11931 0.00054 0.00109 0.08995 0.09115 -2.02816 D90 2.00623 0.00065 0.00133 0.08789 0.08954 2.09576 D91 0.02592 0.00073 0.00112 0.07972 0.08089 0.10680 D92 2.18555 0.00013 0.00104 0.08202 0.08290 2.26845 D93 0.02790 0.00023 0.00128 0.07996 0.08128 0.10919 D94 -1.95241 0.00032 0.00107 0.07179 0.07263 -1.87977 Item Value Threshold Converged? Maximum Force 0.004809 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.372899 0.001800 NO RMS Displacement 0.093117 0.001200 NO Predicted change in Energy=-1.705215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068009 -1.176148 0.487780 2 6 0 1.061450 -0.739021 1.503508 3 6 0 0.934210 0.609845 1.409600 4 6 0 1.877337 1.089205 0.354404 5 8 0 2.513427 -0.038721 -0.207037 6 1 0 0.478620 -1.440150 2.093471 7 1 0 -0.715069 1.916438 0.188865 8 8 0 2.244807 2.176859 -0.047874 9 8 0 2.604898 -2.240427 0.232914 10 6 0 -1.607744 1.522175 -0.380413 11 6 0 -1.090362 0.791691 -1.596713 12 1 0 -2.158199 2.413596 -0.770412 13 1 0 0.196880 1.238606 1.922789 14 1 0 -1.742581 1.071015 -2.468191 15 1 0 -0.072523 1.219432 -1.825709 16 6 0 -1.654436 -1.460935 -0.436619 17 1 0 -2.196593 -2.348798 -0.876098 18 1 0 -0.842166 -1.873414 0.223081 19 6 0 -2.612842 -0.717095 0.460730 20 1 0 -3.661593 -0.986922 0.149844 21 1 0 -2.484269 -1.138340 1.502942 22 6 0 -2.528917 0.789120 0.552667 23 1 0 -2.247842 1.073175 1.606908 24 1 0 -3.563448 1.200270 0.395386 25 6 0 -0.968460 -0.710786 -1.554218 26 1 0 0.128004 -0.975549 -1.527766 27 1 0 -1.348806 -1.116308 -2.530758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495307 0.000000 3 C 2.307601 1.358105 0.000000 4 C 2.277272 2.308359 1.494226 0.000000 5 O 1.405314 2.350452 2.351187 1.411399 0.000000 6 H 2.274664 1.085969 2.208557 3.373188 3.375912 7 H 4.171206 3.454819 2.432592 2.726222 3.795072 8 O 3.400122 3.508486 2.509467 1.216491 2.237472 9 O 1.218974 2.500172 3.507113 3.410360 2.247094 10 C 4.641752 3.973256 3.240065 3.587925 4.410273 11 C 4.265303 4.072438 3.629033 3.564072 3.950706 12 H 5.685960 5.047361 4.191535 4.393719 5.306160 13 H 3.375116 2.198702 1.096522 2.303495 3.396192 14 H 5.320536 5.187795 4.734465 4.590336 4.945497 15 H 3.958903 4.025559 3.442722 2.927765 3.300028 16 C 3.846065 3.414863 3.794436 4.427455 4.409816 17 H 4.628402 4.343818 4.876465 5.470915 5.288514 18 H 3.004224 2.559315 3.275655 4.023687 3.848519 19 C 4.703384 3.819462 3.904190 4.841047 5.213898 20 H 5.742677 4.919451 5.025739 5.918775 6.257581 21 H 4.664249 3.568134 3.840685 5.030378 5.395383 22 C 4.999821 4.016223 3.572075 4.420908 5.166014 23 H 4.993843 3.774409 3.221655 4.311162 5.215016 24 H 6.113035 5.135997 4.648242 5.442072 6.231085 25 C 3.688694 3.670289 3.761441 3.870577 3.793429 26 H 2.804690 3.180548 3.433884 3.296353 2.883091 27 H 4.559581 4.714550 4.870132 4.857618 4.634405 6 7 8 9 10 6 H 0.000000 7 H 4.039691 0.000000 8 O 4.559334 2.980727 0.000000 9 O 2.936524 5.320118 4.440824 0.000000 10 C 4.387298 1.129774 3.921906 5.681522 0.000000 11 C 4.589148 2.143406 3.929497 5.118225 1.510190 12 H 5.477773 1.802776 4.468173 6.734514 1.117914 13 H 2.698935 2.073065 2.992964 4.556084 2.939697 14 H 5.661135 2.971611 4.793756 6.096080 2.140220 15 H 4.768345 2.226476 3.073659 4.834991 2.130126 16 C 3.309338 3.560940 5.346846 4.381530 2.984005 17 H 4.098871 4.639105 6.394807 4.929094 3.946755 18 H 2.330354 3.792138 5.099758 3.466561 3.532753 19 C 3.570125 3.257445 5.677182 5.440336 2.594624 20 H 4.596136 4.136789 6.703295 6.391173 3.285580 21 H 3.036203 3.766767 5.979944 5.359776 3.375450 22 C 4.048333 2.166389 5.007485 5.969628 1.502188 23 H 3.739939 2.251962 4.913280 6.034642 2.135597 24 H 5.117971 2.944284 5.906439 7.064933 2.128442 25 C 3.991447 3.163045 4.575221 4.278146 2.602425 26 H 3.667716 3.467158 4.075366 3.291643 3.250824 27 H 4.982756 4.122563 5.470257 4.953110 3.413594 11 12 13 14 15 11 C 0.000000 12 H 2.110361 0.000000 13 H 3.774072 3.765678 0.000000 14 H 1.123782 2.204023 4.803156 0.000000 15 H 1.127563 2.624829 3.758216 1.795524 0.000000 16 C 2.595828 3.921376 4.035059 3.247434 3.408283 17 H 3.406715 4.763721 5.141201 3.799475 4.259778 18 H 3.236672 4.593194 3.695037 4.089421 3.788878 19 C 2.971103 3.394648 3.722488 3.540236 3.928253 20 H 3.581223 3.830220 4.794176 3.843412 4.653196 21 H 3.908434 4.229741 3.607590 4.604481 4.738727 22 C 2.586364 2.127649 3.083705 3.134226 3.446116 23 H 3.417921 2.730644 2.470589 4.106304 4.066481 24 H 3.201804 2.192252 4.058878 3.395929 4.137655 25 C 1.508014 3.433889 4.153038 2.146957 2.145263 26 H 2.147628 4.157717 4.100434 2.927783 2.224168 27 H 2.140022 4.026681 5.269616 2.223366 2.753484 16 17 18 19 20 16 C 0.000000 17 H 1.129326 0.000000 18 H 1.124779 1.807943 0.000000 19 C 1.508999 2.150076 2.128109 0.000000 20 H 2.144133 2.247997 2.956417 1.126648 0.000000 21 H 2.134149 2.684735 2.207914 1.131452 1.799970 22 C 2.608860 3.463862 3.169045 1.511350 2.144655 23 H 3.309056 4.228220 3.545884 2.156853 2.892356 24 H 3.379138 4.010093 4.108844 2.141077 2.203119 25 C 1.510733 2.156673 2.127545 2.600779 3.198913 26 H 2.145528 2.777451 2.193822 3.396049 4.144339 27 H 2.144201 2.230622 2.900608 3.272027 3.542789 21 22 23 24 25 21 H 0.000000 22 C 2.149446 0.000000 23 H 2.226545 1.127437 0.000000 24 H 2.803641 1.124293 1.792975 0.000000 25 C 3.438998 3.020548 3.848643 3.766571 0.000000 26 H 4.004455 3.808081 4.434872 4.696756 1.128287 27 H 4.190525 3.811932 4.766800 4.339757 1.123717 26 27 26 H 0.000000 27 H 1.790747 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077381 1.029347 -0.097076 2 6 0 1.198194 0.742878 -1.272195 3 6 0 0.959247 -0.593809 -1.297143 4 6 0 1.702309 -1.215949 -0.159815 5 8 0 2.332550 -0.182856 0.566520 6 1 0 0.760017 1.526103 -1.883658 7 1 0 -0.940931 -1.831811 -0.417270 8 8 0 1.926416 -2.353716 0.207762 9 8 0 2.649217 2.026744 0.308020 10 6 0 -1.874687 -1.400732 0.050343 11 6 0 -1.485408 -0.794149 1.377443 12 1 0 -2.540075 -2.265658 0.293024 13 1 0 0.259099 -1.125036 -1.952848 14 1 0 -2.275313 -1.072112 2.126890 15 1 0 -0.545697 -1.319233 1.713046 16 6 0 -1.708038 1.566331 0.320612 17 1 0 -2.240658 2.467086 0.745267 18 1 0 -0.780869 1.949981 -0.187619 19 6 0 -2.579479 0.963353 -0.753672 20 1 0 -3.639210 1.300016 -0.572112 21 1 0 -2.271181 1.437077 -1.733836 22 6 0 -2.594908 -0.535818 -0.944530 23 1 0 -2.186599 -0.775533 -1.967728 24 1 0 -3.668874 -0.867911 -0.963195 25 6 0 -1.247769 0.692516 1.463815 26 1 0 -0.142386 0.865607 1.609414 27 1 0 -1.733844 1.066236 2.405518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1077643 0.5875457 0.4943876 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 488.3300025836 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.159085422012 A.U. after 14 cycles Convg = 0.3892D-08 -V/T = 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007691637 -0.003593703 0.009835661 2 6 -0.006119632 0.011611014 -0.009116656 3 6 -0.005497038 -0.012364229 0.001781895 4 6 0.004331334 -0.000231829 0.006353038 5 8 0.001135177 0.000291480 -0.003945406 6 1 0.002163230 -0.002862574 0.004472900 7 1 -0.003787953 -0.000758296 -0.000498669 8 8 -0.002942973 0.000552898 -0.002164627 9 8 -0.003704526 0.003388853 -0.003546668 10 6 0.007454703 -0.003135459 -0.003964001 11 6 -0.001364870 0.000846772 -0.002021808 12 1 -0.001102512 0.006889698 0.000946529 13 1 0.007590029 0.002119383 0.000479272 14 1 -0.001138595 -0.001055729 -0.000799558 15 1 -0.000260590 -0.000550322 -0.001305845 16 6 0.003556380 0.002554837 0.002061457 17 1 0.001996271 0.002754641 0.001667706 18 1 0.001010344 -0.002861849 0.000710325 19 6 -0.004239761 -0.001449965 0.000453382 20 1 0.000759345 0.000662609 -0.000205499 21 1 -0.001574718 0.001360476 -0.002759442 22 6 -0.001576724 -0.001868178 0.002777577 23 1 -0.000165578 -0.001106398 -0.000749053 24 1 -0.001830184 -0.000577742 0.000686065 25 6 -0.001327435 -0.000963294 -0.000732070 26 1 -0.000652072 0.000153884 0.000752449 27 1 -0.000403291 0.000193023 -0.001168955 ------------------------------------------------------------------- Cartesian Forces: Max 0.012364229 RMS 0.003680337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007699746 RMS 0.001487441 Search for a local minimum. Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.43D-03 DEPred=-1.71D-03 R= 8.38D-01 SS= 1.41D+00 RLast= 8.58D-01 DXNew= 2.4000D+00 2.5731D+00 Trust test= 8.38D-01 RLast= 8.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00441 0.00628 0.00859 0.00916 Eigenvalues --- 0.01206 0.01283 0.01501 0.01537 0.01623 Eigenvalues --- 0.01957 0.02619 0.02658 0.02898 0.03467 Eigenvalues --- 0.03883 0.04164 0.04330 0.04382 0.04698 Eigenvalues --- 0.04950 0.05024 0.05037 0.05579 0.06539 Eigenvalues --- 0.06792 0.07035 0.07833 0.08983 0.09308 Eigenvalues --- 0.09403 0.09478 0.09615 0.09756 0.10041 Eigenvalues --- 0.11331 0.12335 0.12865 0.12938 0.15201 Eigenvalues --- 0.16591 0.20153 0.21049 0.21654 0.22437 Eigenvalues --- 0.23317 0.24317 0.24668 0.24937 0.25183 Eigenvalues --- 0.25866 0.28256 0.28914 0.29434 0.29954 Eigenvalues --- 0.30222 0.30700 0.31014 0.31066 0.31112 Eigenvalues --- 0.31155 0.31199 0.31227 0.31361 0.31444 Eigenvalues --- 0.32206 0.33658 0.36328 0.40287 0.43792 Eigenvalues --- 0.45251 0.59150 0.76285 0.96426 0.97851 RFO step: Lambda=-2.70399664D-03 EMin= 1.52077959D-03 Quartic linear search produced a step of -0.13607. Iteration 1 RMS(Cart)= 0.04935773 RMS(Int)= 0.00098858 Iteration 2 RMS(Cart)= 0.00133793 RMS(Int)= 0.00014942 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00014942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82572 0.00097 0.00003 0.00445 0.00453 2.83025 R2 2.65566 0.00106 0.00061 0.00015 0.00083 2.65648 R3 2.30353 -0.00385 -0.00061 -0.00004 -0.00065 2.30287 R4 2.56645 -0.00770 -0.00138 -0.00494 -0.00634 2.56010 R5 2.05218 0.00312 0.00071 0.00598 0.00668 2.05887 R6 6.45316 0.00180 -0.01517 -0.00569 -0.02077 6.43239 R7 2.82368 -0.00054 0.00063 -0.00374 -0.00318 2.82050 R8 4.59693 0.00171 -0.01141 0.03451 0.02299 4.61992 R9 6.12284 0.00140 -0.02538 0.06680 0.04155 6.16438 R10 2.07213 -0.00301 -0.00107 -0.00380 -0.00468 2.06744 R11 2.66716 -0.00005 -0.00052 0.00419 0.00365 2.67080 R12 2.29884 0.00032 0.00013 0.00001 0.00015 2.29898 R13 2.13496 -0.00229 -0.00100 -0.00487 -0.00591 2.12906 R14 2.85385 0.00177 0.00120 0.00131 0.00250 2.85634 R15 2.11255 0.00571 0.00183 0.01275 0.01458 2.12713 R16 5.55522 0.00147 -0.01984 0.08156 0.06153 5.61676 R17 2.83872 0.00514 0.00156 0.00767 0.00921 2.84794 R18 2.12364 0.00102 0.00062 -0.00024 0.00038 2.12402 R19 2.13079 -0.00018 0.00026 -0.00135 -0.00109 2.12970 R20 2.84973 -0.00043 -0.00008 -0.00105 -0.00109 2.84865 R21 2.13412 -0.00377 -0.00089 -0.00487 -0.00575 2.12836 R22 2.12552 0.00220 0.00043 0.00333 0.00376 2.12928 R23 2.85159 0.00029 0.00154 -0.00707 -0.00556 2.84603 R24 2.85487 -0.00032 -0.00001 -0.00042 -0.00041 2.85447 R25 2.12906 -0.00081 -0.00029 -0.00099 -0.00128 2.12778 R26 2.13813 -0.00323 -0.00059 -0.00546 -0.00606 2.13208 R27 2.85604 -0.00222 -0.00083 -0.00214 -0.00301 2.85302 R28 2.13055 -0.00102 -0.00016 -0.00192 -0.00208 2.12847 R29 2.12461 0.00138 0.00028 0.00181 0.00208 2.12669 R30 2.13215 -0.00065 -0.00001 -0.00143 -0.00144 2.13071 R31 2.12352 0.00108 0.00017 0.00210 0.00226 2.12578 A1 1.88872 0.00046 0.00026 0.00129 0.00159 1.89031 A2 2.33747 0.00239 0.00104 0.00371 0.00483 2.34230 A3 2.05295 -0.00254 -0.00095 -0.00232 -0.00319 2.04976 A4 1.88225 0.00046 0.00016 -0.00112 -0.00110 1.88115 A5 2.14309 -0.00154 -0.00133 0.00355 0.00226 2.14534 A6 2.25044 0.00135 0.00184 -0.00068 0.00120 2.25164 A7 1.88422 0.00089 -0.00014 0.00176 0.00165 1.88587 A8 2.25452 0.00020 -0.00144 0.01847 0.01700 2.27152 A9 2.21449 0.00220 0.00546 -0.00804 -0.00279 2.21170 A10 1.47188 -0.00091 0.00298 -0.01714 -0.01427 1.45761 A11 2.17848 -0.00297 -0.00467 0.00564 0.00141 2.17989 A12 1.01334 -0.00014 0.00174 0.00211 0.00398 1.01732 A13 1.88494 0.00117 0.00050 0.00216 0.00273 1.88766 A14 2.36174 -0.00116 -0.00152 0.00308 0.00196 2.36370 A15 2.03402 0.00008 0.00121 -0.00539 -0.00381 2.03021 A16 1.88315 -0.00305 -0.00079 -0.00443 -0.00537 1.87777 A17 2.21571 0.00124 -0.01034 0.02932 0.01907 2.23478 A18 1.87961 0.00136 0.00080 0.00820 0.00904 1.88865 A19 1.86145 -0.00074 -0.00297 -0.00531 -0.00832 1.85313 A20 0.56203 -0.00086 0.00707 -0.02832 -0.02127 0.54076 A21 1.91967 -0.00086 -0.00083 0.00310 0.00236 1.92203 A22 1.84775 0.00081 0.00143 0.00211 0.00363 1.85138 A23 1.95416 0.00044 -0.00090 0.00793 0.00704 1.96120 A24 2.06498 -0.00037 0.00170 -0.01152 -0.01010 2.05488 A25 2.28170 -0.00122 0.00292 -0.02632 -0.02344 2.25826 A26 1.87955 -0.00024 -0.00065 0.00349 0.00305 1.88260 A27 1.41285 0.00022 -0.00587 0.02627 0.02048 1.43333 A28 1.88127 0.00103 0.00044 0.00534 0.00589 1.88717 A29 1.86432 0.00142 0.00100 0.00340 0.00451 1.86883 A30 2.07936 -0.00190 0.00124 -0.01201 -0.01126 2.06811 A31 1.84639 -0.00035 -0.00067 0.00424 0.00348 1.84987 A32 1.89274 0.00063 -0.00118 0.00244 0.00145 1.89420 A33 1.88674 -0.00070 -0.00104 -0.00166 -0.00254 1.88419 A34 1.67239 0.00070 -0.00335 -0.00447 -0.00771 1.66468 A35 1.86149 -0.00060 -0.00108 -0.00433 -0.00547 1.85602 A36 1.89025 -0.00093 -0.00020 -0.00358 -0.00359 1.88666 A37 1.89703 -0.00110 -0.00087 -0.00121 -0.00196 1.89507 A38 1.86571 0.00079 0.00061 0.00598 0.00672 1.87243 A39 1.86301 0.00091 0.00007 0.00874 0.00902 1.87203 A40 2.07549 0.00086 0.00124 -0.00539 -0.00477 2.07073 A41 1.88501 0.00079 0.00054 0.00527 0.00596 1.89097 A42 1.86718 0.00053 -0.00017 0.00245 0.00249 1.86968 A43 2.08537 -0.00110 0.00126 -0.01094 -0.01033 2.07504 A44 1.84501 -0.00028 -0.00036 0.00054 0.00009 1.84510 A45 1.88300 0.00054 -0.00075 0.00504 0.00455 1.88755 A46 1.88462 -0.00041 -0.00069 -0.00129 -0.00184 1.88277 A47 2.07442 0.00027 0.00063 -0.00432 -0.00428 2.07013 A48 1.88073 0.00084 0.00058 0.00598 0.00667 1.88740 A49 1.87435 0.00044 0.00046 0.00438 0.00505 1.87940 A50 1.89844 -0.00134 -0.00169 -0.00011 -0.00158 1.89686 A51 1.88057 -0.00019 0.00036 -0.00735 -0.00682 1.87376 A52 1.84219 -0.00003 -0.00044 0.00217 0.00160 1.84379 A53 2.07016 0.00115 0.00128 -0.00589 -0.00508 2.06507 A54 1.88916 -0.00056 -0.00026 -0.00017 -0.00025 1.88891 A55 1.88357 -0.00041 -0.00046 -0.00044 -0.00078 1.88279 A56 1.88325 -0.00060 -0.00138 0.00282 0.00156 1.88481 A57 1.88599 -0.00003 0.00050 0.00193 0.00260 1.88859 A58 1.83860 0.00040 0.00022 0.00272 0.00287 1.84147 D1 -0.00839 -0.00194 -0.00189 -0.01633 -0.01826 -0.02666 D2 3.01327 0.00043 0.00498 -0.00236 0.00259 3.01586 D3 3.03082 0.00185 0.02057 0.01737 0.03794 3.06876 D4 -0.23071 0.00422 0.02744 0.03134 0.05880 -0.17191 D5 0.03827 0.00192 0.00125 0.01472 0.01595 0.05422 D6 -3.02015 -0.00146 -0.01692 -0.01303 -0.02993 -3.05008 D7 -0.02336 0.00109 0.00169 0.01083 0.01255 -0.01081 D8 1.67799 0.00070 0.00498 -0.00297 0.00181 1.67980 D9 3.00459 0.00205 0.01011 0.00530 0.01524 3.01984 D10 -3.03527 -0.00121 -0.00556 -0.00466 -0.01007 -3.04534 D11 -1.33392 -0.00159 -0.00227 -0.01845 -0.02081 -1.35473 D12 -0.00732 -0.00024 0.00286 -0.01019 -0.00738 -0.01469 D13 0.04752 0.00016 -0.00094 -0.00190 -0.00288 0.04464 D14 -3.01252 -0.00151 -0.01942 0.00084 -0.01860 -3.03112 D15 -2.21146 0.00014 -0.00042 -0.01593 -0.01634 -2.22779 D16 1.01169 -0.00153 -0.01891 -0.01319 -0.03206 0.97963 D17 -2.98336 -0.00119 -0.00950 0.00459 -0.00517 -2.98853 D18 0.23979 -0.00286 -0.02799 0.00733 -0.02089 0.21889 D19 0.08171 0.00134 0.01345 -0.06197 -0.04831 0.03339 D20 1.97697 0.00178 0.01545 -0.07071 -0.05533 1.92164 D21 -1.90530 -0.00144 0.00479 -0.04664 -0.04176 -1.94706 D22 -1.75611 -0.00032 0.00619 -0.04438 -0.03803 -1.79414 D23 1.25370 0.00111 0.01614 -0.05124 -0.03495 1.21875 D24 0.29591 -0.00082 0.00371 -0.01697 -0.01329 0.28261 D25 -0.05215 -0.00126 -0.00024 -0.00828 -0.00849 -0.06064 D26 3.02537 -0.00003 0.01438 -0.01005 0.00405 3.02942 D27 -1.20741 0.00061 -0.00038 0.00570 0.00552 -1.20189 D28 3.09893 -0.00060 -0.00097 0.00201 0.00117 3.10010 D29 0.59565 -0.00063 -0.00322 0.00918 0.00565 0.60130 D30 1.06549 0.00053 0.00181 -0.00076 0.00098 1.06647 D31 -2.40134 -0.00117 0.01659 -0.08303 -0.06654 -2.46788 D32 -0.42389 -0.00040 0.01650 -0.07403 -0.05754 -0.48144 D33 1.71749 -0.00150 0.01686 -0.08197 -0.06516 1.65233 D34 -0.41531 -0.00101 0.01423 -0.08440 -0.07022 -0.48552 D35 1.56214 -0.00024 0.01415 -0.07540 -0.06122 1.50092 D36 -2.57966 -0.00134 0.01451 -0.08334 -0.06883 -2.64850 D37 -2.99474 -0.00056 0.00878 -0.05431 -0.04560 -3.04035 D38 -1.01730 0.00020 0.00869 -0.04531 -0.03661 -1.05391 D39 1.12408 -0.00089 0.00905 -0.05325 -0.04422 1.07986 D40 1.69299 -0.00091 0.01568 -0.08565 -0.06993 1.62306 D41 -2.61275 -0.00015 0.01559 -0.07665 -0.06094 -2.67369 D42 -0.47137 -0.00124 0.01595 -0.08459 -0.06855 -0.53992 D43 -1.55277 -0.00136 -0.00155 -0.02130 -0.02313 -1.57590 D44 -0.00742 0.00017 0.00415 -0.03074 -0.02653 -0.03395 D45 -2.40589 -0.00035 -0.00193 -0.00823 -0.01040 -2.41629 D46 2.03423 -0.00013 0.00389 -0.03319 -0.02936 2.00487 D47 -1.88879 0.00027 -0.00614 0.01417 0.00808 -1.88071 D48 0.27915 -0.00063 -0.00747 0.01600 0.00852 0.28767 D49 2.25632 -0.00004 -0.00749 0.02348 0.01608 2.27240 D50 0.28043 0.00110 -0.00439 0.01908 0.01461 0.29505 D51 2.44838 0.00020 -0.00573 0.02092 0.01505 2.46343 D52 -1.85763 0.00078 -0.00574 0.02840 0.02261 -1.83502 D53 2.37234 0.00173 -0.00185 0.01689 0.01501 2.38735 D54 -1.74291 0.00084 -0.00319 0.01872 0.01545 -1.72745 D55 0.23427 0.00142 -0.00320 0.02620 0.02301 0.25728 D56 -1.64198 0.00049 -0.00034 -0.00315 -0.00345 -1.64543 D57 0.52596 -0.00040 -0.00168 -0.00131 -0.00301 0.52295 D58 2.50313 0.00018 -0.00169 0.00617 0.00455 2.50769 D59 0.24244 0.00012 -0.01138 0.05800 0.04659 0.28903 D60 -1.90887 0.00056 -0.01023 0.05873 0.04849 -1.86038 D61 2.39265 0.00058 -0.01013 0.05587 0.04567 2.43832 D62 -1.91632 -0.00040 -0.01189 0.05773 0.04585 -1.87047 D63 2.21555 0.00004 -0.01074 0.05845 0.04775 2.26331 D64 0.23389 0.00006 -0.01065 0.05560 0.04493 0.27882 D65 2.37271 0.00004 -0.01000 0.05237 0.04234 2.41505 D66 0.22139 0.00049 -0.00885 0.05310 0.04425 0.26564 D67 -1.76027 0.00051 -0.00876 0.05024 0.04143 -1.71885 D68 -0.37671 -0.00016 0.01678 -0.08773 -0.07100 -0.44770 D69 1.60228 0.00015 0.01653 -0.08342 -0.06682 1.53546 D70 -2.53557 -0.00076 0.01636 -0.09102 -0.07465 -2.61022 D71 -2.37654 0.00059 0.01782 -0.08397 -0.06627 -2.44281 D72 -0.39755 0.00090 0.01758 -0.07966 -0.06210 -0.45965 D73 1.74778 -0.00001 0.01740 -0.08726 -0.06992 1.67786 D74 1.79862 -0.00185 0.01636 -0.09685 -0.08058 1.71803 D75 -2.50558 -0.00154 0.01612 -0.09254 -0.07641 -2.58199 D76 -0.36025 -0.00245 0.01594 -0.10014 -0.08423 -0.44448 D77 2.34275 0.00032 -0.00455 0.02387 0.01923 2.36198 D78 -1.78619 -0.00011 -0.00515 0.02168 0.01644 -1.76975 D79 0.19375 0.00004 -0.00533 0.02719 0.02185 0.21560 D80 -1.93867 -0.00046 -0.00619 0.02271 0.01651 -1.92216 D81 0.21558 -0.00089 -0.00679 0.02052 0.01372 0.22930 D82 2.19552 -0.00074 -0.00697 0.02603 0.01912 2.21464 D83 0.17073 0.00192 -0.00446 0.03419 0.02966 0.20038 D84 2.32497 0.00149 -0.00506 0.03199 0.02687 2.35184 D85 -1.97828 0.00164 -0.00524 0.03751 0.03227 -1.94600 D86 0.13168 0.00083 -0.01137 0.07196 0.06045 0.19213 D87 -2.02759 0.00065 -0.01115 0.06716 0.05598 -1.97160 D88 2.26664 0.00146 -0.00997 0.06846 0.05839 2.32503 D89 -2.02816 0.00011 -0.01240 0.06855 0.05610 -1.97206 D90 2.09576 -0.00007 -0.01218 0.06375 0.05163 2.14740 D91 0.10680 0.00073 -0.01101 0.06505 0.05404 0.16084 D92 2.26845 0.00037 -0.01128 0.06605 0.05465 2.32310 D93 0.10919 0.00019 -0.01106 0.06125 0.05018 0.15937 D94 -1.87977 0.00100 -0.00988 0.06255 0.05259 -1.82718 Item Value Threshold Converged? Maximum Force 0.007700 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.201457 0.001800 NO RMS Displacement 0.049535 0.001200 NO Predicted change in Energy=-1.734645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062872 -1.213892 0.512662 2 6 0 1.083197 -0.745389 1.544097 3 6 0 0.954130 0.596774 1.412619 4 6 0 1.852938 1.041790 0.307275 5 8 0 2.471478 -0.102639 -0.245160 6 1 0 0.528326 -1.427999 2.186891 7 1 0 -0.719712 1.908787 0.206921 8 8 0 2.193042 2.114708 -0.154480 9 8 0 2.570604 -2.290133 0.250043 10 6 0 -1.613617 1.534218 -0.367507 11 6 0 -1.115661 0.817875 -1.601832 12 1 0 -2.155776 2.449407 -0.735657 13 1 0 0.240754 1.239784 1.936608 14 1 0 -1.809178 1.062556 -2.451833 15 1 0 -0.121276 1.274813 -1.871105 16 6 0 -1.609248 -1.435180 -0.420917 17 1 0 -2.097736 -2.354796 -0.850097 18 1 0 -0.796108 -1.800461 0.268271 19 6 0 -2.626131 -0.717986 0.427485 20 1 0 -3.653148 -0.982720 0.049381 21 1 0 -2.560513 -1.155227 1.465489 22 6 0 -2.543450 0.784401 0.551418 23 1 0 -2.272162 1.044436 1.613218 24 1 0 -3.580757 1.191810 0.394810 25 6 0 -0.939055 -0.678029 -1.543071 26 1 0 0.165385 -0.901443 -1.503001 27 1 0 -1.297406 -1.106649 -2.519445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497704 0.000000 3 C 2.306024 1.354749 0.000000 4 C 2.274722 2.305697 1.492542 0.000000 5 O 1.405751 2.354121 2.353668 1.413328 0.000000 6 H 2.281165 1.089506 2.209188 3.374524 3.383384 7 H 4.193731 3.476085 2.444756 2.716668 3.799198 8 O 3.397293 3.506718 2.508950 1.216569 2.236599 9 O 1.218628 2.504633 3.506965 3.408817 2.245034 10 C 4.673690 4.015426 3.262051 3.565785 4.402530 11 C 4.324609 4.144351 3.663310 3.536582 3.944043 12 H 5.724951 5.088708 4.209377 4.374801 5.307071 13 H 3.371686 2.191959 1.094044 2.300667 3.396813 14 H 5.381749 5.253757 4.773554 4.585216 4.954907 15 H 4.080013 4.146755 3.521233 2.949095 3.356106 16 C 3.795392 3.403873 3.749880 4.318840 4.296379 17 H 4.524316 4.294263 4.810981 5.337053 5.129900 18 H 2.928746 2.504535 3.181132 3.885532 3.717973 19 C 4.715923 3.873847 3.939207 4.813868 5.178486 20 H 5.739422 4.972270 5.057691 5.872150 6.194541 21 H 4.720912 3.667529 3.927469 5.064276 5.418043 22 C 5.021243 4.059339 3.606929 4.410678 5.154694 23 H 5.010368 3.803509 3.263372 4.326886 5.222209 24 H 6.136110 5.179389 4.685638 5.436471 6.222114 25 C 3.677602 3.691158 3.734351 3.765208 3.694237 26 H 2.785854 3.186148 3.371589 3.146600 2.745599 27 H 4.527322 4.723363 4.840681 4.746663 4.514963 6 7 8 9 10 6 H 0.000000 7 H 4.075784 0.000000 8 O 4.561148 2.942304 0.000000 9 O 2.943731 5.334694 4.439461 0.000000 10 C 4.459551 1.126648 3.856553 5.702169 0.000000 11 C 4.701177 2.149058 3.837202 5.165046 1.511512 12 H 5.547970 1.800834 4.400228 6.765612 1.125630 13 H 2.694885 2.088511 2.991584 4.553352 2.972260 14 H 5.760603 2.995333 4.733141 6.141917 2.145956 15 H 4.918791 2.253495 3.001382 4.945132 2.134287 16 C 3.371933 3.516756 5.208656 4.318830 2.969882 17 H 4.120491 4.603735 6.234671 4.796654 3.948632 18 H 2.360922 3.710541 4.943913 3.402184 3.491793 19 C 3.681063 3.253155 5.620255 5.432236 2.594150 20 H 4.717197 4.121975 6.619182 6.362758 3.266261 21 H 3.183669 3.789554 5.992750 5.393855 3.389630 22 C 4.123747 2.170010 4.970148 5.974707 1.507062 23 H 3.779519 2.266026 4.920192 6.035725 2.144023 24 H 5.192255 2.955492 5.872837 7.069945 2.137290 25 C 4.077779 3.130846 4.420136 4.258150 2.594421 26 H 3.744901 3.406555 3.876476 3.284311 3.222831 27 H 5.058276 4.106051 5.305980 4.902265 3.421258 11 12 13 14 15 11 C 0.000000 12 H 2.119905 0.000000 13 H 3.812929 3.787816 0.000000 14 H 1.123982 2.233551 4.846860 0.000000 15 H 1.126988 2.609234 3.825046 1.797585 0.000000 16 C 2.591225 3.935451 4.016947 3.225411 3.414846 17 H 3.405205 4.805917 5.114222 3.785118 4.257102 18 H 3.233432 4.573614 3.619602 4.077026 3.806526 19 C 2.959479 3.406833 3.785412 3.482558 3.940694 20 H 3.522427 3.825952 4.864527 3.720142 4.610732 21 H 3.922906 4.242905 3.715524 4.563823 4.794563 22 C 2.583832 2.139884 3.142915 3.104198 3.460643 23 H 3.424233 2.739471 2.541158 4.091372 4.101206 24 H 3.194231 2.211352 4.121090 3.355381 4.136336 25 C 1.507439 3.451548 4.144650 2.147696 2.142420 26 H 2.146369 4.147867 4.052338 2.942189 2.225706 27 H 2.139822 4.069918 5.265747 2.229783 2.734043 16 17 18 19 20 16 C 0.000000 17 H 1.126281 0.000000 18 H 1.126768 1.803405 0.000000 19 C 1.506057 2.142560 2.132156 0.000000 20 H 2.145561 2.260743 2.979815 1.125971 0.000000 21 H 2.131152 2.648597 2.227731 1.128246 1.796934 22 C 2.597058 3.466621 3.132872 1.509755 2.146203 23 H 3.275005 4.201562 3.475781 2.153459 2.908964 24 H 3.384279 4.040738 4.089495 2.135345 2.202986 25 C 1.510518 2.152743 2.135708 2.594400 3.161494 26 H 2.145950 2.767713 2.206831 3.398969 4.122826 27 H 2.146858 2.232739 2.916168 3.255912 3.487657 21 22 23 24 25 21 H 0.000000 22 C 2.144288 0.000000 23 H 2.223395 1.126336 0.000000 24 H 2.774136 1.125395 1.794062 0.000000 25 C 3.450837 3.016566 3.834869 3.772304 0.000000 26 H 4.038175 3.794798 4.408956 4.692225 1.127523 27 H 4.180610 3.815612 4.759855 4.357694 1.124916 26 27 26 H 0.000000 27 H 1.793049 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120805 0.988757 -0.091990 2 6 0 1.254468 0.748833 -1.289911 3 6 0 0.963701 -0.573675 -1.332016 4 6 0 1.641234 -1.233205 -0.177179 5 8 0 2.294028 -0.233943 0.579676 6 1 0 0.874564 1.554827 -1.916864 7 1 0 -0.997613 -1.783195 -0.515229 8 8 0 1.793693 -2.380259 0.198407 9 8 0 2.698815 1.963055 0.357122 10 6 0 -1.918964 -1.360491 -0.023529 11 6 0 -1.528865 -0.836783 1.339637 12 1 0 -2.603961 -2.234111 0.162506 13 1 0 0.267676 -1.068979 -2.015502 14 1 0 -2.359498 -1.077519 2.057573 15 1 0 -0.638627 -1.436877 1.682368 16 6 0 -1.601681 1.565810 0.371808 17 1 0 -2.044509 2.491322 0.836396 18 1 0 -0.663424 1.894981 -0.158216 19 6 0 -2.557740 1.066728 -0.679417 20 1 0 -3.593728 1.416810 -0.411122 21 1 0 -2.297028 1.593407 -1.642525 22 6 0 -2.620853 -0.414668 -0.963746 23 1 0 -2.229696 -0.599424 -2.003695 24 1 0 -3.707762 -0.705056 -0.992351 25 6 0 -1.185165 0.624482 1.477286 26 1 0 -0.068805 0.713373 1.608231 27 1 0 -1.631507 0.994880 2.441143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1120828 0.5915645 0.4993379 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0760919746 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.161741488063 A.U. after 13 cycles Convg = 0.9060D-08 -V/T = 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003292887 -0.004069344 0.005699068 2 6 -0.003107729 0.005608789 -0.006432257 3 6 -0.005548666 -0.009713214 0.002196504 4 6 0.005639908 0.000602694 0.003294635 5 8 0.000257767 0.001022060 -0.000425943 6 1 0.003383082 -0.001385214 0.002393886 7 1 -0.002251119 -0.001180084 0.000111645 8 8 -0.002914810 0.000644294 -0.001503174 9 8 -0.002467123 0.002964875 -0.001594534 10 6 0.002297652 -0.001298255 -0.004664151 11 6 -0.002521621 0.001771512 -0.000782823 12 1 0.000779667 0.002234994 0.002303569 13 1 0.006114060 0.003461933 0.000399246 14 1 -0.001092589 -0.000768677 -0.000057567 15 1 -0.000354180 0.000110031 -0.001159011 16 6 0.004929318 0.001204007 0.001902842 17 1 0.001011472 0.000883974 0.000739526 18 1 0.000538395 -0.001448681 0.000025999 19 6 -0.004348553 -0.000865454 -0.000216209 20 1 0.000576408 0.000601435 -0.000746215 21 1 -0.001411859 0.000229244 -0.001024810 22 6 -0.001211775 0.001059180 0.000652288 23 1 0.000503760 -0.000236120 -0.000822096 24 1 -0.000694860 0.000122006 0.000599358 25 6 -0.001164289 -0.001592515 -0.001253076 26 1 -0.000194523 -0.000238675 0.000759095 27 1 -0.000040681 0.000275206 -0.000395794 ------------------------------------------------------------------- Cartesian Forces: Max 0.009713214 RMS 0.002588502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003325765 RMS 0.000977440 Search for a local minimum. Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -2.66D-03 DEPred=-1.73D-03 R= 1.53D+00 SS= 1.41D+00 RLast= 4.21D-01 DXNew= 4.0363D+00 1.2616D+00 Trust test= 1.53D+00 RLast= 4.21D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00445 0.00612 0.00713 0.00892 Eigenvalues --- 0.01003 0.01308 0.01490 0.01536 0.01628 Eigenvalues --- 0.01970 0.02609 0.02637 0.02942 0.03430 Eigenvalues --- 0.03911 0.04293 0.04369 0.04468 0.04670 Eigenvalues --- 0.04958 0.05044 0.05117 0.05225 0.05905 Eigenvalues --- 0.06502 0.06934 0.07787 0.08919 0.09303 Eigenvalues --- 0.09384 0.09489 0.09521 0.09674 0.09885 Eigenvalues --- 0.10777 0.12329 0.12718 0.12898 0.14964 Eigenvalues --- 0.16074 0.20122 0.20507 0.21383 0.22681 Eigenvalues --- 0.23233 0.24276 0.24638 0.25015 0.25344 Eigenvalues --- 0.26461 0.28317 0.28828 0.29348 0.29975 Eigenvalues --- 0.30350 0.30656 0.31019 0.31069 0.31120 Eigenvalues --- 0.31147 0.31215 0.31229 0.31357 0.31468 Eigenvalues --- 0.32143 0.33393 0.39491 0.43195 0.44958 Eigenvalues --- 0.51935 0.58814 0.76775 0.96440 0.97111 RFO step: Lambda=-2.71828311D-03 EMin= 4.66717019D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12624411 RMS(Int)= 0.00777374 Iteration 2 RMS(Cart)= 0.01008699 RMS(Int)= 0.00198235 Iteration 3 RMS(Cart)= 0.00006925 RMS(Int)= 0.00198167 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00198167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83025 -0.00096 0.00906 -0.00340 0.00556 2.83581 R2 2.65648 0.00108 0.00165 0.00689 0.00864 2.66512 R3 2.30287 -0.00330 -0.00131 -0.00391 -0.00522 2.29765 R4 2.56010 -0.00333 -0.01268 0.00264 -0.01023 2.54988 R5 2.05887 0.00056 0.01337 -0.00267 0.01069 2.06956 R6 6.43239 0.00182 -0.04154 0.00223 -0.03836 6.39403 R7 2.82050 0.00020 -0.00637 0.00353 -0.00285 2.81764 R8 4.61992 0.00140 0.04598 0.01732 0.06494 4.68486 R9 6.16438 0.00192 0.08309 0.04463 0.12783 6.29221 R10 2.06744 -0.00145 -0.00937 0.00023 -0.00931 2.05814 R11 2.67080 -0.00087 0.00729 -0.00103 0.00643 2.67723 R12 2.29898 0.00032 0.00029 0.00087 0.00116 2.30014 R13 2.12906 -0.00118 -0.01182 -0.00501 -0.01489 2.11417 R14 2.85634 -0.00014 0.00499 -0.00487 -0.00043 2.85592 R15 2.12713 0.00069 0.02916 -0.00863 0.02053 2.14766 R16 5.61676 0.00121 0.12307 0.06687 0.18695 5.80371 R17 2.84794 0.00082 0.01842 -0.00852 0.00973 2.85766 R18 2.12402 0.00055 0.00076 0.00116 0.00192 2.12594 R19 2.12970 0.00001 -0.00217 0.00055 -0.00163 2.12807 R20 2.84865 0.00079 -0.00217 0.00521 0.00368 2.85232 R21 2.12836 -0.00144 -0.01151 -0.00352 -0.01503 2.11334 R22 2.12928 0.00087 0.00752 -0.00405 0.00347 2.13276 R23 2.84603 0.00220 -0.01112 0.00818 -0.00332 2.84272 R24 2.85447 -0.00051 -0.00081 -0.00269 -0.00305 2.85142 R25 2.12778 -0.00042 -0.00256 -0.00097 -0.00352 2.12425 R26 2.13208 -0.00111 -0.01212 -0.00104 -0.01316 2.11892 R27 2.85302 0.00004 -0.00603 0.00288 -0.00339 2.84963 R28 2.12847 -0.00071 -0.00416 -0.00296 -0.00712 2.12135 R29 2.12669 0.00060 0.00417 0.00107 0.00524 2.13193 R30 2.13071 -0.00012 -0.00289 0.00071 -0.00218 2.12853 R31 2.12578 0.00025 0.00453 0.00002 0.00455 2.13033 A1 1.89031 -0.00017 0.00318 -0.00227 0.00006 1.89037 A2 2.34230 0.00148 0.00966 0.00639 0.01437 2.35666 A3 2.04976 -0.00125 -0.00637 -0.00574 -0.01377 2.03599 A4 1.88115 0.00051 -0.00221 0.00138 -0.00114 1.88000 A5 2.14534 -0.00200 0.00452 -0.01644 -0.01267 2.13267 A6 2.25164 0.00166 0.00240 0.01597 0.01766 2.26930 A7 1.88587 0.00045 0.00330 0.00172 0.00604 1.89192 A8 2.27152 0.00048 0.03399 0.01309 0.04498 2.31649 A9 2.21170 0.00252 -0.00558 0.03498 0.02614 2.23783 A10 1.45761 -0.00059 -0.02853 -0.00268 -0.03163 1.42599 A11 2.17989 -0.00283 0.00281 -0.03187 -0.02805 2.15185 A12 1.01732 -0.00045 0.00796 0.00634 0.01624 1.03356 A13 1.88766 -0.00011 0.00546 -0.00408 -0.00016 1.88751 A14 2.36370 -0.00104 0.00391 -0.00082 0.00056 2.36426 A15 2.03021 0.00121 -0.00762 0.00980 -0.00040 2.02980 A16 1.87777 -0.00072 -0.01074 0.00446 -0.00504 1.87273 A17 2.23478 0.00121 0.03814 0.02547 0.06360 2.29837 A18 1.88865 0.00094 0.01808 0.00708 0.02640 1.91505 A19 1.85313 -0.00031 -0.01663 -0.00780 -0.02579 1.82734 A20 0.54076 -0.00097 -0.04255 -0.02507 -0.06706 0.47370 A21 1.92203 -0.00078 0.00473 -0.00433 0.00211 1.92414 A22 1.85138 0.00057 0.00727 0.01480 0.02355 1.87492 A23 1.96120 0.00045 0.01408 0.00778 0.02164 1.98285 A24 2.05488 0.00025 -0.02020 -0.00604 -0.03154 2.02333 A25 2.25826 -0.00106 -0.04688 -0.03209 -0.07963 2.17863 A26 1.88260 -0.00069 0.00610 -0.00363 0.00531 1.88791 A27 1.43333 0.00034 0.04095 0.01616 0.05858 1.49191 A28 1.88717 0.00036 0.01179 0.00772 0.02119 1.90836 A29 1.86883 0.00072 0.00902 -0.00021 0.01115 1.87998 A30 2.06811 -0.00102 -0.02252 -0.01045 -0.04102 2.02708 A31 1.84987 -0.00018 0.00696 0.00147 0.00699 1.85687 A32 1.89420 0.00074 0.00291 0.00966 0.01568 1.90988 A33 1.88419 -0.00057 -0.00509 -0.00731 -0.01037 1.87382 A34 1.66468 0.00074 -0.01541 -0.00986 -0.02380 1.64088 A35 1.85602 -0.00053 -0.01095 0.00345 -0.00854 1.84748 A36 1.88666 -0.00029 -0.00717 0.00316 -0.00131 1.88536 A37 1.89507 -0.00071 -0.00392 -0.00476 -0.00659 1.88849 A38 1.87243 0.00098 0.01345 0.00640 0.02188 1.89431 A39 1.87203 0.00085 0.01805 0.00492 0.02565 1.89769 A40 2.07073 -0.00030 -0.00953 -0.01154 -0.02957 2.04116 A41 1.89097 0.00055 0.01192 0.00630 0.02045 1.91141 A42 1.86968 0.00032 0.00499 0.00245 0.01026 1.87994 A43 2.07504 -0.00100 -0.02066 -0.00881 -0.03845 2.03659 A44 1.84510 -0.00022 0.00018 -0.00078 -0.00196 1.84314 A45 1.88755 0.00056 0.00910 0.00618 0.01841 1.90596 A46 1.88277 -0.00015 -0.00369 -0.00478 -0.00607 1.87671 A47 2.07013 0.00017 -0.00857 -0.00286 -0.02055 2.04958 A48 1.88740 0.00022 0.01333 -0.00290 0.01239 1.89978 A49 1.87940 -0.00026 0.01010 -0.00107 0.01220 1.89160 A50 1.89686 -0.00065 -0.00317 -0.00077 -0.00044 1.89642 A51 1.87376 0.00049 -0.01364 0.00716 -0.00405 1.86970 A52 1.84379 0.00003 0.00319 0.00094 0.00254 1.84633 A53 2.06507 0.00065 -0.01017 -0.00259 -0.02032 2.04476 A54 1.88891 -0.00023 -0.00051 0.00162 0.00401 1.89292 A55 1.88279 -0.00011 -0.00157 -0.00081 -0.00074 1.88205 A56 1.88481 -0.00055 0.00311 -0.00270 0.00180 1.88661 A57 1.88859 -0.00003 0.00519 0.00125 0.00946 1.89804 A58 1.84147 0.00025 0.00574 0.00407 0.00872 1.85020 D1 -0.02666 -0.00071 -0.03653 0.04929 0.01273 -0.01393 D2 3.01586 0.00107 0.00519 0.05935 0.06394 3.07980 D3 3.06876 0.00079 0.07588 0.00308 0.07953 -3.13489 D4 -0.17191 0.00257 0.11760 0.01313 0.13075 -0.04116 D5 0.05422 0.00078 0.03190 -0.03677 -0.00528 0.04894 D6 -3.05008 -0.00051 -0.05986 0.00020 -0.05888 -3.10897 D7 -0.01081 0.00033 0.02510 -0.04008 -0.01466 -0.02547 D8 1.67980 0.00012 0.00361 -0.03661 -0.03411 1.64569 D9 3.01984 0.00149 0.03049 0.00405 0.03654 3.05638 D10 -3.04534 -0.00131 -0.02014 -0.04841 -0.06883 -3.11417 D11 -1.35473 -0.00152 -0.04163 -0.04495 -0.08828 -1.44301 D12 -0.01469 -0.00015 -0.01475 -0.00429 -0.01762 -0.03232 D13 0.04464 0.00017 -0.00576 0.01834 0.01197 0.05661 D14 -3.03112 -0.00099 -0.03720 -0.08191 -0.11983 3.13224 D15 -2.22779 -0.00019 -0.03267 0.00515 -0.02612 -2.25392 D16 0.97963 -0.00135 -0.06412 -0.09511 -0.15792 0.82171 D17 -2.98853 -0.00138 -0.01034 -0.03003 -0.04030 -3.02883 D18 0.21889 -0.00254 -0.04178 -0.13029 -0.17210 0.04679 D19 0.03339 0.00157 -0.09663 0.00477 -0.09070 -0.05731 D20 1.92164 0.00174 -0.11067 0.00682 -0.10397 1.81767 D21 -1.94706 -0.00138 -0.08352 -0.04235 -0.12563 -2.07269 D22 -1.79414 -0.00028 -0.07605 -0.02481 -0.10109 -1.89523 D23 1.21875 0.00135 -0.06991 0.02940 -0.04021 1.17854 D24 0.28261 -0.00064 -0.02659 -0.01506 -0.04120 0.24141 D25 -0.06064 -0.00056 -0.01698 0.01296 -0.00337 -0.06401 D26 3.02942 0.00026 0.00811 0.09110 0.09975 3.12917 D27 -1.20189 0.00050 0.01103 0.00682 0.02119 -1.18070 D28 3.10010 -0.00043 0.00235 -0.00965 -0.00510 3.09500 D29 0.60130 -0.00009 0.01130 0.01176 0.02419 0.62550 D30 1.06647 0.00095 0.00196 0.00115 0.00174 1.06821 D31 -2.46788 -0.00105 -0.13308 -0.05439 -0.18864 -2.65652 D32 -0.48144 -0.00073 -0.11509 -0.04908 -0.16414 -0.64558 D33 1.65233 -0.00161 -0.13032 -0.06641 -0.19685 1.45548 D34 -0.48552 -0.00070 -0.14043 -0.05293 -0.19407 -0.67960 D35 1.50092 -0.00038 -0.12244 -0.04762 -0.16958 1.33134 D36 -2.64850 -0.00126 -0.13767 -0.06495 -0.20229 -2.85079 D37 -3.04035 -0.00022 -0.09121 -0.02879 -0.12153 3.12131 D38 -1.05391 0.00010 -0.07321 -0.02348 -0.09703 -1.15094 D39 1.07986 -0.00078 -0.08844 -0.04082 -0.12974 0.95012 D40 1.62306 -0.00099 -0.13987 -0.04997 -0.18968 1.43338 D41 -2.67369 -0.00067 -0.12187 -0.04467 -0.16518 -2.83887 D42 -0.53992 -0.00155 -0.13710 -0.06200 -0.19789 -0.73781 D43 -1.57590 -0.00098 -0.04625 -0.01586 -0.06223 -1.63813 D44 -0.03395 -0.00032 -0.05307 -0.02629 -0.07859 -0.11254 D45 -2.41629 -0.00062 -0.02079 -0.02089 -0.04552 -2.46181 D46 2.00487 0.00011 -0.05872 -0.02610 -0.08642 1.91845 D47 -1.88071 0.00027 0.01616 0.00690 0.02313 -1.85759 D48 0.28767 -0.00030 0.01704 0.00109 0.01759 0.30526 D49 2.27240 -0.00029 0.03216 0.00022 0.03310 2.30550 D50 0.29505 0.00107 0.02923 0.00799 0.03603 0.33108 D51 2.46343 0.00050 0.03010 0.00218 0.03050 2.49392 D52 -1.83502 0.00051 0.04523 0.00131 0.04600 -1.78902 D53 2.38735 0.00144 0.03003 0.02052 0.04973 2.43708 D54 -1.72745 0.00087 0.03091 0.01470 0.04419 -1.68326 D55 0.25728 0.00088 0.04603 0.01384 0.05969 0.31698 D56 -1.64543 0.00037 -0.00689 -0.00871 -0.01484 -1.66027 D57 0.52295 -0.00020 -0.00602 -0.01453 -0.02038 0.50257 D58 2.50769 -0.00019 0.00911 -0.01539 -0.00487 2.50281 D59 0.28903 0.00020 0.09317 0.05079 0.14211 0.43114 D60 -1.86038 0.00066 0.09699 0.05501 0.15124 -1.70914 D61 2.43832 0.00054 0.09134 0.04988 0.13943 2.57775 D62 -1.87047 -0.00017 0.09169 0.03974 0.13120 -1.73927 D63 2.26331 0.00029 0.09551 0.04395 0.14033 2.40363 D64 0.27882 0.00017 0.08986 0.03882 0.12852 0.40733 D65 2.41505 -0.00004 0.08468 0.03687 0.12045 2.53550 D66 0.26564 0.00043 0.08850 0.04108 0.12958 0.39522 D67 -1.71885 0.00030 0.08285 0.03595 0.11777 -1.60108 D68 -0.44770 -0.00013 -0.14199 -0.04509 -0.18766 -0.63536 D69 1.53546 0.00004 -0.13365 -0.04175 -0.17451 1.36095 D70 -2.61022 -0.00061 -0.14929 -0.05241 -0.20093 -2.81114 D71 -2.44281 0.00014 -0.13253 -0.05384 -0.18807 -2.63088 D72 -0.45965 0.00031 -0.12419 -0.05050 -0.17492 -0.63457 D73 1.67786 -0.00034 -0.13984 -0.06116 -0.20134 1.47652 D74 1.71803 -0.00160 -0.16116 -0.05766 -0.21936 1.49868 D75 -2.58199 -0.00143 -0.15282 -0.05432 -0.20621 -2.78820 D76 -0.44448 -0.00208 -0.16846 -0.06498 -0.23263 -0.67711 D77 2.36198 0.00031 0.03846 0.00239 0.03993 2.40191 D78 -1.76975 0.00001 0.03288 0.00034 0.03199 -1.73775 D79 0.21560 0.00001 0.04369 0.00435 0.04792 0.26352 D80 -1.92216 -0.00023 0.03302 0.00657 0.03976 -1.88240 D81 0.22930 -0.00053 0.02744 0.00453 0.03182 0.26112 D82 2.21464 -0.00053 0.03825 0.00853 0.04775 2.26240 D83 0.20038 0.00158 0.05931 0.01114 0.06912 0.26950 D84 2.35184 0.00128 0.05373 0.00910 0.06118 2.41302 D85 -1.94600 0.00128 0.06454 0.01310 0.07711 -1.86889 D86 0.19213 0.00086 0.12090 0.05554 0.17463 0.36676 D87 -1.97160 0.00100 0.11196 0.06244 0.17382 -1.79778 D88 2.32503 0.00104 0.11678 0.05809 0.17313 2.49816 D89 -1.97206 0.00037 0.11220 0.04816 0.16027 -1.81179 D90 2.14740 0.00052 0.10327 0.05505 0.15946 2.30685 D91 0.16084 0.00056 0.10808 0.05070 0.15877 0.31961 D92 2.32310 0.00043 0.10930 0.04839 0.15646 2.47956 D93 0.15937 0.00057 0.10037 0.05528 0.15565 0.31502 D94 -1.82718 0.00061 0.10518 0.05093 0.15496 -1.67222 Item Value Threshold Converged? Maximum Force 0.003326 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.536672 0.001800 NO RMS Displacement 0.129242 0.001200 NO Predicted change in Energy=-6.394793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053778 -1.308889 0.544499 2 6 0 1.163590 -0.779245 1.630311 3 6 0 1.005331 0.544540 1.422322 4 6 0 1.806819 0.932135 0.226259 5 8 0 2.390508 -0.240846 -0.312768 6 1 0 0.720453 -1.430558 2.391105 7 1 0 -0.728783 1.866394 0.242663 8 8 0 2.008739 1.964986 -0.385283 9 8 0 2.502362 -2.401675 0.256542 10 6 0 -1.629878 1.556552 -0.343569 11 6 0 -1.197586 0.866133 -1.616530 12 1 0 -2.131225 2.532700 -0.639208 13 1 0 0.368891 1.240787 1.966718 14 1 0 -1.987594 1.008980 -2.404631 15 1 0 -0.274358 1.389264 -1.993554 16 6 0 -1.507586 -1.362444 -0.362994 17 1 0 -1.848189 -2.352931 -0.754895 18 1 0 -0.718663 -1.591808 0.410791 19 6 0 -2.674711 -0.707287 0.323669 20 1 0 -3.620870 -0.945440 -0.234614 21 1 0 -2.790341 -1.185850 1.331082 22 6 0 -2.585994 0.782968 0.536313 23 1 0 -2.327803 0.977586 1.611312 24 1 0 -3.623097 1.201885 0.389054 25 6 0 -0.866693 -0.601725 -1.497611 26 1 0 0.250618 -0.708913 -1.403606 27 1 0 -1.145926 -1.098486 -2.470295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500648 0.000000 3 C 2.303262 1.349337 0.000000 4 C 2.276940 2.305195 1.491033 0.000000 5 O 1.410323 2.360245 2.355013 1.416731 0.000000 6 H 2.280901 1.095165 2.218267 3.383647 3.393439 7 H 4.232750 3.536389 2.479122 2.702293 3.805120 8 O 3.403643 3.508233 2.508372 1.217184 2.239799 9 O 1.215865 2.512335 3.504330 3.405729 2.237367 10 C 4.750656 4.141933 3.329694 3.539136 4.403986 11 C 4.469019 4.338709 3.767079 3.525149 3.974873 12 H 5.802863 5.193795 4.247431 4.338091 5.314620 13 H 3.370816 2.196644 1.089120 2.278617 3.387953 14 H 5.513852 5.422957 4.880458 4.617906 5.010562 15 H 4.375153 4.461224 3.744245 3.076985 3.547367 16 C 3.675557 3.383573 3.624733 4.074014 4.056556 17 H 4.243087 4.151687 4.612828 5.011327 4.756357 18 H 2.790044 2.385448 2.925633 3.575248 3.466350 19 C 4.771718 4.055250 4.039408 4.772976 5.126311 20 H 5.739402 5.137765 5.134902 5.761727 6.053035 21 H 4.909107 3.986030 4.172492 5.180769 5.516926 22 C 5.089540 4.206748 3.706680 4.406267 5.151185 23 H 5.056116 3.908535 3.366456 4.360680 5.239191 24 H 6.209272 5.327098 4.787702 5.439049 6.223944 25 C 3.633104 3.733291 3.653000 3.531589 3.484745 26 H 2.721482 3.169087 3.182232 2.787698 2.447068 27 H 4.401290 4.717070 4.741298 4.484810 4.230465 6 7 8 9 10 6 H 0.000000 7 H 4.193564 0.000000 8 O 4.571403 2.810349 0.000000 9 O 2.945272 5.353214 4.441096 0.000000 10 C 4.682448 1.118768 3.661706 5.753529 0.000000 11 C 5.001479 2.162613 3.606101 5.279828 1.511285 12 H 5.746501 1.785639 4.186416 6.827925 1.136493 13 H 2.727597 2.137437 2.957274 4.554550 3.071190 14 H 6.023616 3.054166 4.578470 6.234911 2.162354 15 H 5.307191 2.331271 2.851408 5.210022 2.141931 16 C 3.543142 3.376204 4.841160 4.188497 2.921621 17 H 4.164854 4.477822 5.801458 4.466842 3.937118 18 H 2.453303 3.462301 4.552278 3.324858 3.363263 19 C 4.040365 3.227543 5.438599 5.447710 2.581055 20 H 5.096746 4.061819 6.339226 6.313147 3.199357 21 H 3.675486 3.840686 5.992064 5.535844 3.416415 22 C 4.390050 2.170087 4.833019 6.009292 1.512211 23 H 3.962209 2.284741 4.875135 6.048578 2.154961 24 H 5.459340 2.973224 5.735808 7.108056 2.153009 25 C 4.281134 3.023109 4.011657 4.203261 2.563674 26 H 3.891188 3.209617 3.358230 3.269844 3.129262 27 H 5.217935 4.040379 4.866626 4.737504 3.436044 11 12 13 14 15 11 C 0.000000 12 H 2.145759 0.000000 13 H 3.928598 3.835423 0.000000 14 H 1.124999 2.336465 4.971463 0.000000 15 H 1.126127 2.567032 4.014918 1.802436 0.000000 16 C 2.575657 3.954411 3.965544 3.165809 3.428042 17 H 3.395301 4.895189 5.023686 3.747467 4.244436 18 H 3.221936 4.484350 3.409879 4.037436 3.855525 19 C 2.902054 3.423451 3.969649 3.295652 3.940398 20 H 3.326229 3.805286 5.054073 3.346091 4.443406 21 H 3.928857 4.259587 4.034023 4.406499 4.900467 22 C 2.563069 2.156438 3.314665 3.009703 3.480155 23 H 3.421808 2.742601 2.732718 4.030450 4.169073 24 H 3.165154 2.248126 4.292611 3.242955 4.114120 25 C 1.509384 3.487193 4.113769 2.161822 2.135616 26 H 2.150210 4.094574 3.895433 2.993794 2.241871 27 H 2.142735 4.184400 5.239652 2.270271 2.678770 16 17 18 19 20 16 C 0.000000 17 H 1.118329 0.000000 18 H 1.128606 1.792753 0.000000 19 C 1.504300 2.134147 2.148509 0.000000 20 H 2.157857 2.322524 3.042556 1.124106 0.000000 21 H 2.132262 2.569247 2.302951 1.121283 1.788569 22 C 2.564081 3.470653 3.023614 1.507961 2.157010 23 H 3.169603 4.113551 3.260731 2.148759 2.962684 24 H 3.408336 4.134686 4.030004 2.132756 2.236062 25 C 1.508905 2.140486 2.155035 2.568488 3.049393 26 H 2.145054 2.743832 2.238537 3.397210 4.051039 27 H 2.154341 2.238169 2.954078 3.208808 3.338719 21 22 23 24 25 21 H 0.000000 22 C 2.132993 0.000000 23 H 2.230005 1.122569 0.000000 24 H 2.698551 1.128167 1.794997 0.000000 25 C 3.470321 3.001703 3.780803 3.796087 0.000000 26 H 4.117453 3.746380 4.310715 4.676586 1.126371 27 H 4.142728 3.827970 4.729315 4.427636 1.127322 26 27 26 H 0.000000 27 H 1.799980 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.227185 0.879126 -0.062793 2 6 0 1.423704 0.748985 -1.323517 3 6 0 0.986272 -0.525067 -1.401968 4 6 0 1.512029 -1.276398 -0.226272 5 8 0 2.222356 -0.367661 0.596382 6 1 0 1.231317 1.601565 -1.983428 7 1 0 -1.124221 -1.624674 -0.707181 8 8 0 1.419657 -2.417977 0.185799 9 8 0 2.828430 1.783148 0.484544 10 6 0 -2.026457 -1.233445 -0.173745 11 6 0 -1.664349 -0.882236 1.250865 12 1 0 -2.743371 -2.114454 -0.135365 13 1 0 0.316660 -0.963283 -2.140730 14 1 0 -2.575319 -0.984831 1.902962 15 1 0 -0.924606 -1.649084 1.615399 16 6 0 -1.352908 1.542476 0.439824 17 1 0 -1.552373 2.500487 0.981200 18 1 0 -0.428588 1.725997 -0.181226 19 6 0 -2.508414 1.282706 -0.487669 20 1 0 -3.463917 1.619562 -0.000681 21 1 0 -2.379382 1.941066 -1.386105 22 6 0 -2.675491 -0.132201 -0.981704 23 1 0 -2.302348 -0.189869 -2.038871 24 1 0 -3.783682 -0.336521 -1.035797 25 6 0 -1.045132 0.477727 1.463727 26 1 0 0.073396 0.355956 1.516432 27 1 0 -1.365743 0.847959 2.479105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1374710 0.5961009 0.5083115 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.0344495464 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.167880787435 A.U. after 14 cycles Convg = 0.7696D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041454 0.002792428 0.000555109 2 6 0.001072507 -0.003498310 -0.001800304 3 6 0.000595482 -0.002419473 0.005787496 4 6 -0.001033489 -0.003090924 -0.008814576 5 8 0.000473903 0.003348354 0.006215137 6 1 0.002757807 0.001684682 -0.001890447 7 1 0.002859429 -0.002344230 0.001317392 8 8 0.000719294 -0.000101266 0.002424101 9 8 0.000434957 -0.002255817 0.000486472 10 6 -0.007019560 0.004349141 -0.005362107 11 6 -0.001571594 0.001804717 0.000416951 12 1 0.002520103 -0.005182925 0.001748959 13 1 0.001883939 0.003573646 0.001344960 14 1 -0.000414329 -0.000946236 0.002485441 15 1 -0.000857429 0.001488876 -0.001063129 16 6 0.003244170 0.000331753 0.002004355 17 1 -0.000997349 -0.004304274 -0.000706598 18 1 -0.000942849 0.001137753 -0.000928433 19 6 -0.002649714 -0.000146367 -0.001146368 20 1 0.001257974 0.000916592 -0.002371570 21 1 -0.001407296 -0.002595019 0.002416207 22 6 -0.003490062 0.004559871 -0.001624109 23 1 0.001644046 0.001097519 0.000456449 24 1 0.001627659 0.000388647 0.000505304 25 6 -0.000557525 -0.000970090 -0.003990126 26 1 0.000219908 -0.000358401 0.000122408 27 1 0.000671473 0.000739350 0.001411026 ------------------------------------------------------------------- Cartesian Forces: Max 0.008814576 RMS 0.002595413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006018346 RMS 0.001262866 Search for a local minimum. Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.14D-03 DEPred=-6.39D-03 R= 9.60D-01 SS= 1.41D+00 RLast= 1.20D+00 DXNew= 4.0363D+00 3.6021D+00 Trust test= 9.60D-01 RLast= 1.20D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00464 0.00574 0.00776 0.00824 Eigenvalues --- 0.00957 0.01312 0.01470 0.01651 0.01909 Eigenvalues --- 0.02076 0.02549 0.02747 0.03236 0.03508 Eigenvalues --- 0.03980 0.04111 0.04352 0.04460 0.04676 Eigenvalues --- 0.04915 0.05055 0.05133 0.05231 0.05780 Eigenvalues --- 0.06200 0.06624 0.07612 0.08583 0.09021 Eigenvalues --- 0.09147 0.09182 0.09256 0.09406 0.09772 Eigenvalues --- 0.10514 0.12208 0.12483 0.12727 0.14745 Eigenvalues --- 0.15702 0.19698 0.20261 0.20759 0.22584 Eigenvalues --- 0.22923 0.24292 0.24707 0.25003 0.25352 Eigenvalues --- 0.26456 0.28156 0.28979 0.29288 0.29945 Eigenvalues --- 0.30287 0.30487 0.31067 0.31092 0.31110 Eigenvalues --- 0.31140 0.31210 0.31251 0.31367 0.31569 Eigenvalues --- 0.32131 0.33466 0.39464 0.43220 0.44926 Eigenvalues --- 0.56465 0.58507 0.76767 0.96429 0.97799 RFO step: Lambda=-4.47859473D-03 EMin= 7.70605077D-04 Quartic linear search produced a step of 0.61413. Iteration 1 RMS(Cart)= 0.11276275 RMS(Int)= 0.00665904 Iteration 2 RMS(Cart)= 0.00803919 RMS(Int)= 0.00256710 Iteration 3 RMS(Cart)= 0.00004993 RMS(Int)= 0.00256682 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00256682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83581 -0.00283 0.00342 -0.00380 -0.00012 2.83570 R2 2.66512 -0.00096 0.00531 -0.00265 0.00322 2.66835 R3 2.29765 0.00207 -0.00321 0.00192 -0.00129 2.29636 R4 2.54988 0.00118 -0.00628 0.00055 -0.00616 2.54372 R5 2.06956 -0.00343 0.00657 -0.00572 0.00085 2.07041 R6 6.39403 0.00310 -0.02356 0.05483 0.03174 6.42576 R7 2.81764 0.00176 -0.00175 0.00413 0.00186 2.81951 R8 4.68486 0.00022 0.03988 0.03542 0.07936 4.76422 R9 6.29221 0.00316 0.07850 0.09817 0.17627 6.46848 R10 2.05814 0.00133 -0.00571 0.00343 -0.00519 2.05295 R11 2.67723 -0.00394 0.00395 -0.00409 -0.00007 2.67717 R12 2.30014 -0.00118 0.00071 -0.00044 0.00027 2.30042 R13 2.11417 0.00243 -0.00914 0.01106 0.00524 2.11941 R14 2.85592 -0.00219 -0.00026 -0.00420 -0.00544 2.85048 R15 2.14766 -0.00602 0.01261 -0.01177 0.00083 2.14850 R16 5.80371 0.00108 0.11481 0.08340 0.19479 5.99850 R17 2.85766 -0.00227 0.00597 0.00126 0.00727 2.86493 R18 2.12594 -0.00157 0.00118 -0.00495 -0.00377 2.12217 R19 2.12807 0.00034 -0.00100 0.00029 -0.00071 2.12736 R20 2.85232 0.00145 0.00226 0.00257 0.00579 2.85812 R21 2.11334 0.00436 -0.00923 0.01072 0.00149 2.11483 R22 2.13276 -0.00153 0.00213 -0.00392 -0.00179 2.13097 R23 2.84272 0.00297 -0.00204 0.00168 -0.00124 2.84147 R24 2.85142 0.00157 -0.00187 0.00532 0.00409 2.85550 R25 2.12425 -0.00008 -0.00216 -0.00158 -0.00375 2.12050 R26 2.11892 0.00342 -0.00808 0.00580 -0.00228 2.11664 R27 2.84963 0.00351 -0.00208 0.00680 0.00487 2.85450 R28 2.12135 0.00101 -0.00437 0.00191 -0.00246 2.11888 R29 2.13193 -0.00142 0.00322 -0.00298 0.00024 2.13216 R30 2.12853 0.00026 -0.00134 -0.00061 -0.00195 2.12659 R31 2.13033 -0.00171 0.00279 -0.00379 -0.00100 2.12933 A1 1.89037 -0.00043 0.00004 -0.00123 -0.00245 1.88793 A2 2.35666 -0.00102 0.00882 -0.00279 0.00368 2.36034 A3 2.03599 0.00146 -0.00846 0.00290 -0.00785 2.02814 A4 1.88000 0.00072 -0.00070 0.00608 0.00419 1.88419 A5 2.13267 -0.00106 -0.00778 -0.00368 -0.01229 2.12038 A6 2.26930 0.00040 0.01085 -0.00079 0.00920 2.27850 A7 1.89192 -0.00154 0.00371 -0.00637 -0.00244 1.88947 A8 2.31649 0.00016 0.02762 -0.01687 0.00888 2.32537 A9 2.23783 0.00242 0.01605 0.01325 0.02688 2.26471 A10 1.42599 0.00098 -0.01942 -0.01339 -0.03326 1.39272 A11 2.15185 -0.00084 -0.01722 -0.00863 -0.02439 2.12746 A12 1.03356 -0.00099 0.00998 -0.00038 0.01149 1.04504 A13 1.88751 -0.00026 -0.00010 0.00503 0.00240 1.88990 A14 2.36426 -0.00104 0.00034 0.00057 -0.00094 2.36332 A15 2.02980 0.00144 -0.00025 0.00220 0.00010 2.02990 A16 1.87273 0.00162 -0.00310 0.00113 -0.00114 1.87159 A17 2.29837 0.00079 0.03906 0.04652 0.08421 2.38258 A18 1.91505 0.00025 0.01621 -0.00108 0.01691 1.93197 A19 1.82734 0.00066 -0.01584 0.00874 -0.00954 1.81780 A20 0.47370 -0.00083 -0.04118 -0.03020 -0.06960 0.40410 A21 1.92414 -0.00037 0.00129 -0.00058 0.00333 1.92746 A22 1.87492 -0.00035 0.01446 0.00375 0.02040 1.89533 A23 1.98285 0.00057 0.01329 0.00670 0.02001 2.00286 A24 2.02333 0.00076 -0.01937 -0.01220 -0.03879 1.98454 A25 2.17863 -0.00025 -0.04890 -0.02175 -0.07130 2.10733 A26 1.88791 -0.00097 0.00326 0.00378 0.01074 1.89866 A27 1.49191 0.00041 0.03598 0.02027 0.05841 1.55032 A28 1.90836 -0.00108 0.01302 -0.00551 0.00900 1.91735 A29 1.87998 -0.00042 0.00685 0.00289 0.01323 1.89322 A30 2.02708 0.00090 -0.02519 -0.00808 -0.04278 1.98430 A31 1.85687 0.00029 0.00430 0.00408 0.00658 1.86345 A32 1.90988 0.00031 0.00963 -0.00019 0.01280 1.92268 A33 1.87382 -0.00004 -0.00637 0.00821 0.00448 1.87830 A34 1.64088 0.00085 -0.01462 0.00950 -0.00326 1.63762 A35 1.84748 -0.00024 -0.00525 0.00990 0.00304 1.85052 A36 1.88536 0.00017 -0.00080 0.00647 0.00950 1.89486 A37 1.88849 0.00037 -0.00405 0.01048 0.00934 1.89782 A38 1.89431 0.00057 0.01343 -0.00718 0.00855 1.90285 A39 1.89769 0.00079 0.01575 -0.00126 0.01752 1.91520 A40 2.04116 -0.00156 -0.01816 -0.01576 -0.04431 1.99685 A41 1.91141 -0.00063 0.01256 -0.00687 0.00801 1.91942 A42 1.87994 -0.00039 0.00630 0.00276 0.01298 1.89292 A43 2.03659 0.00002 -0.02362 -0.00888 -0.04328 1.99331 A44 1.84314 0.00034 -0.00120 0.00640 0.00341 1.84655 A45 1.90596 0.00015 0.01131 -0.00054 0.01408 1.92004 A46 1.87671 0.00058 -0.00373 0.00909 0.00859 1.88529 A47 2.04958 -0.00064 -0.01262 -0.00899 -0.03306 2.01652 A48 1.89978 -0.00045 0.00761 -0.00077 0.00902 1.90880 A49 1.89160 -0.00073 0.00749 -0.00128 0.01046 1.90206 A50 1.89642 0.00072 -0.00027 0.00529 0.00975 1.90617 A51 1.86970 0.00110 -0.00249 0.00377 0.00396 1.87366 A52 1.84633 0.00008 0.00156 0.00319 0.00279 1.84912 A53 2.04476 -0.00039 -0.01248 -0.00811 -0.03025 2.01451 A54 1.89292 -0.00003 0.00246 0.00150 0.00801 1.90092 A55 1.88205 0.00050 -0.00045 0.00097 0.00229 1.88434 A56 1.88661 0.00012 0.00111 0.00419 0.00665 1.89327 A57 1.89804 -0.00004 0.00581 0.00094 0.01095 1.90899 A58 1.85020 -0.00015 0.00536 0.00133 0.00523 1.85543 D1 -0.01393 -0.00009 0.00782 -0.05002 -0.04222 -0.05615 D2 3.07980 0.00129 0.03927 -0.01797 0.02018 3.09998 D3 -3.13489 -0.00096 0.04884 0.02241 0.07192 -3.06298 D4 -0.04116 0.00043 0.08030 0.05446 0.13431 0.09315 D5 0.04894 -0.00089 -0.00324 -0.00874 -0.01236 0.03658 D6 -3.10897 -0.00024 -0.03616 -0.06609 -0.10168 3.07254 D7 -0.02547 0.00111 -0.00900 0.08504 0.07625 0.05078 D8 1.64569 0.00110 -0.02095 0.05261 0.03007 1.67577 D9 3.05638 0.00168 0.02244 0.05179 0.07605 3.13243 D10 -3.11417 -0.00036 -0.04227 0.04970 0.00704 -3.10713 D11 -1.44301 -0.00037 -0.05421 0.01727 -0.03913 -1.48214 D12 -0.03232 0.00020 -0.01082 0.01646 0.00684 -0.02548 D13 0.05661 -0.00174 0.00735 -0.09288 -0.08597 -0.02936 D14 3.13224 0.00120 -0.07359 0.06615 -0.00778 3.12446 D15 -2.25392 -0.00206 -0.01604 -0.07008 -0.08518 -2.33909 D16 0.82171 0.00088 -0.09698 0.08895 -0.00699 0.81472 D17 -3.02883 -0.00241 -0.02475 -0.06254 -0.08785 -3.11668 D18 0.04679 0.00053 -0.10569 0.09649 -0.00966 0.03713 D19 -0.05731 0.00217 -0.05570 0.00406 -0.05107 -0.10838 D20 1.81767 0.00099 -0.06385 -0.01931 -0.08420 1.73346 D21 -2.07269 -0.00040 -0.07715 -0.01763 -0.09506 -2.16775 D22 -1.89523 0.00086 -0.06208 0.01002 -0.05193 -1.94716 D23 1.17854 0.00150 -0.02469 -0.02750 -0.05116 1.12738 D24 0.24141 0.00003 -0.02530 -0.01467 -0.03847 0.20295 D25 -0.06401 0.00155 -0.00207 0.05895 0.05742 -0.00660 D26 3.12917 -0.00065 0.06126 -0.06534 -0.00375 3.12543 D27 -1.18070 0.00006 0.01302 0.00645 0.02408 -1.15661 D28 3.09500 0.00002 -0.00313 -0.00192 -0.00238 3.09262 D29 0.62550 0.00092 0.01486 0.02623 0.04665 0.67215 D30 1.06821 0.00097 0.00107 -0.01077 -0.01131 1.05690 D31 -2.65652 -0.00092 -0.11585 -0.07871 -0.19546 -2.85197 D32 -0.64558 -0.00135 -0.10080 -0.07520 -0.17550 -0.82108 D33 1.45548 -0.00113 -0.12089 -0.06770 -0.18781 1.26766 D34 -0.67960 -0.00020 -0.11919 -0.06703 -0.18697 -0.86656 D35 1.33134 -0.00064 -0.10414 -0.06352 -0.16701 1.16433 D36 -2.85079 -0.00041 -0.12423 -0.05602 -0.17933 -3.03011 D37 3.12131 -0.00004 -0.07463 -0.04511 -0.12206 2.99925 D38 -1.15094 -0.00048 -0.05959 -0.04160 -0.10210 -1.25304 D39 0.95012 -0.00026 -0.07968 -0.03410 -0.11442 0.83570 D40 1.43338 -0.00123 -0.11649 -0.06736 -0.18372 1.24966 D41 -2.83887 -0.00166 -0.10144 -0.06385 -0.16376 -3.00263 D42 -0.73781 -0.00144 -0.12153 -0.05635 -0.17608 -0.91389 D43 -1.63813 0.00044 -0.03822 0.02139 -0.01407 -1.65220 D44 -0.11254 -0.00056 -0.04827 -0.01014 -0.05762 -0.17016 D45 -2.46181 -0.00041 -0.02795 0.00201 -0.03070 -2.49250 D46 1.91845 0.00053 -0.05307 -0.01360 -0.06958 1.84887 D47 -1.85759 0.00016 0.01420 0.01383 0.02716 -1.83042 D48 0.30526 0.00027 0.01080 0.01353 0.02298 0.32823 D49 2.30550 -0.00026 0.02033 0.01622 0.03675 2.34225 D50 0.33108 0.00079 0.02213 0.00212 0.02246 0.35354 D51 2.49392 0.00090 0.01873 0.00182 0.01827 2.51220 D52 -1.78902 0.00037 0.02825 0.00451 0.03205 -1.75697 D53 2.43708 0.00010 0.03054 0.00169 0.03082 2.46790 D54 -1.68326 0.00021 0.02714 0.00139 0.02663 -1.65663 D55 0.31698 -0.00032 0.03666 0.00407 0.04041 0.35739 D56 -1.66027 -0.00015 -0.00912 -0.01386 -0.02200 -1.68227 D57 0.50257 -0.00004 -0.01251 -0.01417 -0.02619 0.47638 D58 2.50281 -0.00057 -0.00299 -0.01148 -0.01241 2.49040 D59 0.43114 0.00000 0.08727 0.04879 0.13279 0.56392 D60 -1.70914 0.00014 0.09288 0.04783 0.13918 -1.56996 D61 2.57775 0.00007 0.08563 0.04502 0.12776 2.70551 D62 -1.73927 0.00050 0.08057 0.06255 0.14253 -1.59674 D63 2.40363 0.00065 0.08618 0.06159 0.14893 2.55257 D64 0.40733 0.00058 0.07893 0.05878 0.13751 0.54485 D65 2.53550 0.00002 0.07397 0.05345 0.12561 2.66111 D66 0.39522 0.00016 0.07958 0.05249 0.13201 0.52723 D67 -1.60108 0.00009 0.07233 0.04968 0.12058 -1.48049 D68 -0.63536 -0.00054 -0.11525 -0.08390 -0.19987 -0.83522 D69 1.36095 -0.00067 -0.10717 -0.07840 -0.18452 1.17643 D70 -2.81114 -0.00021 -0.12340 -0.07037 -0.19242 -3.00356 D71 -2.63088 -0.00063 -0.11550 -0.09518 -0.21290 -2.84377 D72 -0.63457 -0.00076 -0.10743 -0.08968 -0.19755 -0.83212 D73 1.47652 -0.00030 -0.12365 -0.08165 -0.20545 1.27107 D74 1.49868 -0.00101 -0.13471 -0.07592 -0.21088 1.28780 D75 -2.78820 -0.00114 -0.12664 -0.07042 -0.19554 -2.98374 D76 -0.67711 -0.00068 -0.14286 -0.06239 -0.20343 -0.88054 D77 2.40191 0.00024 0.02452 0.01502 0.03812 2.44003 D78 -1.73775 0.00001 0.01965 0.01463 0.03256 -1.70519 D79 0.26352 -0.00012 0.02943 0.01887 0.04808 0.31160 D80 -1.88240 0.00055 0.02442 0.03149 0.05608 -1.82631 D81 0.26112 0.00033 0.01954 0.03110 0.05053 0.31165 D82 2.26240 0.00020 0.02933 0.03534 0.06605 2.32845 D83 0.26950 0.00082 0.04245 0.00914 0.04913 0.31863 D84 2.41302 0.00059 0.03757 0.00874 0.04358 2.45660 D85 -1.86889 0.00046 0.04736 0.01299 0.05910 -1.80979 D86 0.36676 0.00043 0.10725 0.05604 0.16044 0.52720 D87 -1.79778 0.00091 0.10675 0.05938 0.16495 -1.63284 D88 2.49816 -0.00009 0.10633 0.05118 0.15484 2.65300 D89 -1.81179 0.00115 0.09843 0.07272 0.17099 -1.64081 D90 2.30685 0.00163 0.09793 0.07606 0.17549 2.48234 D91 0.31961 0.00063 0.09751 0.06786 0.16538 0.48499 D92 2.47956 0.00038 0.09609 0.06074 0.15508 2.63464 D93 0.31502 0.00086 0.09559 0.06407 0.15959 0.47460 D94 -1.67222 -0.00013 0.09517 0.05588 0.14947 -1.52275 Item Value Threshold Converged? Maximum Force 0.006018 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.522942 0.001800 NO RMS Displacement 0.114930 0.001200 NO Predicted change in Energy=-4.922937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135998 -1.375227 0.602519 2 6 0 1.255429 -0.812685 1.679507 3 6 0 1.080229 0.498350 1.429668 4 6 0 1.774497 0.827353 0.150657 5 8 0 2.405026 -0.347616 -0.327785 6 1 0 0.880743 -1.438211 2.497245 7 1 0 -0.731027 1.806882 0.262133 8 8 0 1.917339 1.829670 -0.525244 9 8 0 2.542507 -2.482719 0.311183 10 6 0 -1.656178 1.569494 -0.325742 11 6 0 -1.302231 0.891483 -1.625865 12 1 0 -2.106436 2.587205 -0.558450 13 1 0 0.503687 1.238930 1.976799 14 1 0 -2.177884 0.931787 -2.327824 15 1 0 -0.468044 1.468907 -2.113744 16 6 0 -1.459239 -1.294546 -0.310690 17 1 0 -1.672277 -2.341236 -0.644577 18 1 0 -0.719452 -1.382281 0.535850 19 6 0 -2.732949 -0.690147 0.212096 20 1 0 -3.570432 -0.875660 -0.511343 21 1 0 -3.019059 -1.225271 1.153560 22 6 0 -2.636364 0.784713 0.523834 23 1 0 -2.378413 0.916840 1.606996 24 1 0 -3.667534 1.224157 0.394907 25 6 0 -0.833552 -0.536750 -1.458550 26 1 0 0.283422 -0.540477 -1.321635 27 1 0 -1.036011 -1.084132 -2.422422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500586 0.000000 3 C 2.304152 1.346079 0.000000 4 C 2.277328 2.301421 1.492019 0.000000 5 O 1.412029 2.359467 2.357835 1.416695 0.000000 6 H 2.273680 1.095613 2.220312 3.382019 3.390226 7 H 4.296687 3.580096 2.521119 2.692500 3.850285 8 O 3.404560 3.504439 2.508953 1.217327 2.239956 9 O 1.215182 2.513543 3.503719 3.401792 2.232901 10 C 4.890159 4.263010 3.422972 3.542211 4.490957 11 C 4.682424 4.513458 3.894477 3.553364 4.118754 12 H 5.920047 5.279189 4.297762 4.319902 5.386990 13 H 3.374448 2.205135 1.086375 2.262553 3.382798 14 H 5.702526 5.557834 4.992185 4.666378 5.161404 15 H 4.716802 4.750240 3.986841 3.250860 3.839783 16 C 3.710282 3.400367 3.562614 3.895169 3.978632 17 H 4.122060 4.038477 4.465650 4.748958 4.549646 18 H 2.856237 2.352136 2.752188 3.354197 3.402758 19 C 4.932383 4.251525 4.175564 4.756432 5.177604 20 H 5.835546 5.300257 5.223416 5.648607 6.001551 21 H 5.186593 4.326441 4.455476 5.310109 5.690814 22 C 5.238986 4.362718 3.836092 4.426824 5.236701 23 H 5.161633 4.025086 3.488379 4.401772 5.312581 24 H 6.362459 5.480372 4.913123 5.461942 6.314169 25 C 3.710698 3.779866 3.616047 3.354436 3.435519 26 H 2.798430 3.166346 3.046922 2.502380 2.350773 27 H 4.392795 4.706400 4.671330 4.263035 4.095204 6 7 8 9 10 6 H 0.000000 7 H 4.257248 0.000000 8 O 4.570451 2.763029 0.000000 9 O 2.937912 5.396213 4.437020 0.000000 10 C 4.842676 1.121541 3.588526 5.869844 0.000000 11 C 5.214680 2.174573 3.529475 5.469864 1.508409 12 H 5.870646 1.781575 4.094597 6.933474 1.136935 13 H 2.753202 2.187960 2.933872 4.558699 3.174269 14 H 6.184932 3.093068 4.563589 6.395726 2.164990 15 H 5.615317 2.414163 2.888517 5.528023 2.149124 16 C 3.657958 3.236862 4.605219 4.220481 2.870842 17 H 4.147820 4.349134 5.504184 4.324107 3.923739 18 H 2.531960 3.200909 4.288965 3.449901 3.214463 19 C 4.340538 3.200836 5.340255 5.572573 2.560211 20 H 5.401946 3.982025 6.118385 6.373948 3.110883 21 H 4.130289 3.901754 6.043101 5.763835 3.443325 22 C 4.604974 2.177986 4.788393 6.127156 1.516055 23 H 4.118362 2.305366 4.881925 6.119771 2.164037 24 H 5.674051 2.996709 5.692462 7.232742 2.164288 25 C 4.404516 2.909274 3.746786 4.279781 2.529077 26 H 3.968194 3.007911 2.986891 3.397332 3.034111 27 H 5.291733 3.956996 4.561996 4.715340 3.438373 11 12 13 14 15 11 C 0.000000 12 H 2.159072 0.000000 13 H 4.044904 3.880473 0.000000 14 H 1.123004 2.424087 5.080840 0.000000 15 H 1.125750 2.520686 4.210664 1.804961 0.000000 16 C 2.555985 3.943125 3.937535 3.088987 3.445308 17 H 3.398578 4.948277 4.942067 3.715056 4.257443 18 H 3.191027 4.344886 3.231587 3.960122 3.900363 19 C 2.815424 3.424514 4.160688 3.064304 3.898826 20 H 3.083779 3.759912 5.221186 2.916446 4.205889 21 H 3.892730 4.277713 4.377185 4.180969 4.943840 22 C 2.532295 2.168211 3.489604 2.892022 3.482320 23 H 3.407375 2.748317 2.923525 3.939955 4.218791 24 H 3.128714 2.281187 4.461130 3.117339 4.073079 25 C 1.512450 3.491348 4.091806 2.172433 2.141387 26 H 2.158093 4.009522 3.754260 3.039409 2.286868 27 H 2.146726 4.254283 5.207728 2.318783 2.633606 16 17 18 19 20 16 C 0.000000 17 H 1.119119 0.000000 18 H 1.127658 1.794681 0.000000 19 C 1.503642 2.141263 2.153610 0.000000 20 H 2.161680 2.401803 3.079183 1.122122 0.000000 21 H 2.140529 2.508485 2.386297 1.120076 1.788334 22 C 2.530884 3.473645 2.893192 1.510538 2.168159 23 H 3.068000 4.022844 3.030753 2.157278 3.020153 24 H 3.423200 4.215876 3.937585 2.138091 2.289094 25 C 1.511067 2.149926 2.169234 2.534225 2.915917 26 H 2.151162 2.743337 2.272585 3.387215 3.952356 27 H 2.163980 2.268452 2.990063 3.158402 3.181034 21 22 23 24 25 21 H 0.000000 22 C 2.140805 0.000000 23 H 2.281374 1.121265 0.000000 24 H 2.644952 1.128293 1.795950 0.000000 25 C 3.474712 2.987682 3.727881 3.816746 0.000000 26 H 4.183529 3.699600 4.217348 4.655159 1.125341 27 H 4.091460 3.838508 4.694906 4.493379 1.126795 26 27 26 H 0.000000 27 H 1.802276 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369731 0.790384 -0.044661 2 6 0 1.566074 0.753138 -1.311353 3 6 0 1.041590 -0.480483 -1.433926 4 6 0 1.419112 -1.271068 -0.226212 5 8 0 2.228348 -0.456190 0.603328 6 1 0 1.491091 1.627385 -1.967431 7 1 0 -1.196482 -1.473057 -0.832367 8 8 0 1.204345 -2.401152 0.172121 9 8 0 2.978676 1.646537 0.565957 10 6 0 -2.119714 -1.132141 -0.294525 11 6 0 -1.828253 -0.893669 1.166118 12 1 0 -2.833823 -2.012423 -0.382692 13 1 0 0.399962 -0.888734 -2.209719 14 1 0 -2.789628 -0.851811 1.745037 15 1 0 -1.248524 -1.773521 1.562460 16 6 0 -1.237769 1.492234 0.464793 17 1 0 -1.243183 2.451818 1.040636 18 1 0 -0.371506 1.565053 -0.253468 19 6 0 -2.517543 1.396856 -0.318801 20 1 0 -3.391391 1.634232 0.343920 21 1 0 -2.509529 2.190698 -1.108941 22 6 0 -2.730458 0.064245 -0.997431 23 1 0 -2.339907 0.118078 -2.047102 24 1 0 -3.844032 -0.092822 -1.088683 25 6 0 -1.008066 0.350007 1.427017 26 1 0 0.083767 0.078413 1.404021 27 1 0 -1.225982 0.696104 2.476967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1798738 0.5773108 0.4996952 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.8712973137 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.172032618222 A.U. after 14 cycles Convg = 0.4644D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012023751 0.002584542 -0.008596488 2 6 0.009204191 -0.006109285 0.006287463 3 6 -0.002842499 0.000325795 -0.000677830 4 6 0.009275826 -0.000872065 -0.003765492 5 8 -0.000020913 0.003706210 0.006762538 6 1 0.001397539 0.002189242 -0.002388297 7 1 0.001860830 -0.004145571 -0.000507284 8 8 -0.001388908 -0.000644256 0.001201630 9 8 0.004519290 -0.003238961 0.003431816 10 6 -0.008641712 0.008078713 -0.000496477 11 6 0.002425667 0.000957189 -0.000046058 12 1 0.001718020 -0.006940496 0.000632343 13 1 -0.000994953 0.002960622 0.002333963 14 1 -0.000373445 -0.001116580 0.002364989 15 1 -0.001275978 0.001038376 -0.000604137 16 6 0.001957735 -0.001492963 -0.000254514 17 1 -0.000302826 -0.003297108 -0.000487930 18 1 -0.001433545 0.001442485 -0.001679324 19 6 -0.002535647 0.000761367 0.001181167 20 1 0.001421993 0.001468028 -0.002542092 21 1 -0.001406613 -0.002363374 0.002393546 22 6 -0.004497533 0.005058370 -0.001516671 23 1 0.001830450 0.000563471 0.000401618 24 1 0.002446278 0.000260099 0.000318228 25 6 -0.000473365 -0.001494088 -0.005180009 26 1 -0.000388157 -0.000253066 -0.000538097 27 1 0.000542025 0.000573304 0.001971398 ------------------------------------------------------------------- Cartesian Forces: Max 0.012023751 RMS 0.003528440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007022498 RMS 0.001519219 Search for a local minimum. Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -4.15D-03 DEPred=-4.92D-03 R= 8.43D-01 SS= 1.41D+00 RLast= 1.16D+00 DXNew= 5.0454D+00 3.4827D+00 Trust test= 8.43D-01 RLast= 1.16D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00484 0.00543 0.00706 0.00825 Eigenvalues --- 0.00994 0.01294 0.01434 0.01734 0.02092 Eigenvalues --- 0.02449 0.02664 0.03051 0.03557 0.03661 Eigenvalues --- 0.03948 0.04147 0.04379 0.04556 0.04783 Eigenvalues --- 0.04890 0.05079 0.05226 0.05287 0.06003 Eigenvalues --- 0.06088 0.06437 0.07299 0.08208 0.08626 Eigenvalues --- 0.08768 0.08856 0.08905 0.09061 0.09493 Eigenvalues --- 0.10394 0.12055 0.12216 0.12470 0.14499 Eigenvalues --- 0.15511 0.19049 0.20052 0.20224 0.21954 Eigenvalues --- 0.22664 0.24139 0.24693 0.24911 0.25424 Eigenvalues --- 0.26086 0.28015 0.28592 0.29332 0.29891 Eigenvalues --- 0.30182 0.30334 0.30998 0.31070 0.31102 Eigenvalues --- 0.31159 0.31199 0.31245 0.31357 0.31422 Eigenvalues --- 0.32135 0.33424 0.39389 0.43198 0.44809 Eigenvalues --- 0.50181 0.57489 0.76742 0.96385 0.97395 RFO step: Lambda=-4.18170727D-03 EMin= 1.53310746D-03 Quartic linear search produced a step of 0.23384. Iteration 1 RMS(Cart)= 0.06329691 RMS(Int)= 0.00205083 Iteration 2 RMS(Cart)= 0.00206945 RMS(Int)= 0.00104504 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00104504 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83570 -0.00245 -0.00003 0.00391 0.00394 2.83963 R2 2.66835 -0.00120 0.00075 0.00344 0.00433 2.67268 R3 2.29636 0.00364 -0.00030 0.00292 0.00262 2.29898 R4 2.54372 0.00403 -0.00144 -0.00178 -0.00329 2.54043 R5 2.07041 -0.00351 0.00020 -0.00240 -0.00220 2.06821 R6 6.42576 0.00445 0.00742 0.09415 0.10114 6.52691 R7 2.81951 0.00258 0.00044 0.00931 0.00963 2.82914 R8 4.76422 0.00091 0.01856 0.04834 0.07049 4.83471 R9 6.46848 0.00299 0.04122 0.11536 0.15503 6.62351 R10 2.05295 0.00232 -0.00121 0.00413 -0.00114 2.05181 R11 2.67717 -0.00394 -0.00002 -0.00633 -0.00631 2.67086 R12 2.30042 -0.00136 0.00006 -0.00128 -0.00121 2.29920 R13 2.11941 0.00135 0.00123 0.00500 0.00843 2.12784 R14 2.85048 0.00037 -0.00127 0.00361 0.00220 2.85268 R15 2.14850 -0.00702 0.00020 -0.00931 -0.00911 2.13938 R16 5.99850 0.00027 0.04555 0.08950 0.13490 6.13340 R17 2.86493 -0.00302 0.00170 0.00410 0.00592 2.87085 R18 2.12217 -0.00123 -0.00088 -0.00366 -0.00454 2.11763 R19 2.12736 -0.00015 -0.00017 -0.00074 -0.00090 2.12646 R20 2.85812 0.00122 0.00135 0.00079 0.00246 2.86058 R21 2.11483 0.00329 0.00035 -0.00217 -0.00183 2.11300 R22 2.13097 -0.00231 -0.00042 -0.00690 -0.00732 2.12365 R23 2.84147 0.00445 -0.00029 0.00590 0.00509 2.84656 R24 2.85550 0.00155 0.00096 0.00798 0.00909 2.86459 R25 2.12050 0.00033 -0.00088 -0.00146 -0.00234 2.11816 R26 2.11664 0.00350 -0.00053 0.00384 0.00331 2.11995 R27 2.85450 0.00268 0.00114 0.00114 0.00238 2.85688 R28 2.11888 0.00088 -0.00058 0.00125 0.00068 2.11956 R29 2.13216 -0.00217 0.00006 -0.00404 -0.00398 2.12818 R30 2.12659 -0.00045 -0.00046 -0.00309 -0.00354 2.12304 R31 2.12933 -0.00206 -0.00023 -0.00358 -0.00381 2.12552 A1 1.88793 0.00002 -0.00057 0.00374 0.00230 1.89023 A2 2.36034 -0.00181 0.00086 0.00293 0.00301 2.36335 A3 2.02814 0.00240 -0.00183 0.00192 -0.00069 2.02745 A4 1.88419 -0.00010 0.00098 -0.00182 -0.00133 1.88286 A5 2.12038 0.00021 -0.00287 -0.00189 -0.00480 2.11558 A6 2.27850 -0.00010 0.00215 0.00413 0.00624 2.28475 A7 1.88947 -0.00145 -0.00057 0.00108 0.00033 1.88980 A8 2.32537 -0.00028 0.00208 -0.03565 -0.03322 2.29215 A9 2.26471 0.00131 0.00628 0.02271 0.02979 2.29449 A10 1.39272 0.00317 -0.00778 0.03095 0.02385 1.41657 A11 2.12746 0.00026 -0.00570 -0.02241 -0.02904 2.09842 A12 1.04504 -0.00106 0.00269 0.00059 0.00401 1.04906 A13 1.88990 -0.00070 0.00056 0.00140 0.00123 1.89113 A14 2.36332 -0.00105 -0.00022 -0.00496 -0.00546 2.35787 A15 2.02990 0.00175 0.00002 0.00413 0.00387 2.03378 A16 1.87159 0.00241 -0.00027 -0.00091 -0.00127 1.87032 A17 2.38258 0.00088 0.01969 0.05953 0.07672 2.45930 A18 1.93197 0.00026 0.00395 0.00072 0.00507 1.93703 A19 1.81780 0.00100 -0.00223 0.00912 0.00534 1.82314 A20 0.40410 -0.00057 -0.01628 -0.03228 -0.04642 0.35768 A21 1.92746 -0.00054 0.00078 -0.01506 -0.01306 1.91440 A22 1.89533 -0.00043 0.00477 0.01181 0.01722 1.91254 A23 2.00286 0.00069 0.00468 0.00579 0.01054 2.01340 A24 1.98454 0.00073 -0.00907 -0.01095 -0.02226 1.96228 A25 2.10733 0.00015 -0.01667 -0.02442 -0.04084 2.06649 A26 1.89866 -0.00103 0.00251 0.00689 0.01057 1.90923 A27 1.55032 -0.00008 0.01366 0.00903 0.02314 1.57346 A28 1.91735 -0.00182 0.00210 -0.00952 -0.00741 1.90994 A29 1.89322 -0.00016 0.00309 0.01118 0.01524 1.90845 A30 1.98430 0.00193 -0.01000 -0.00147 -0.01353 1.97077 A31 1.86345 0.00057 0.00154 0.00349 0.00471 1.86816 A32 1.92268 -0.00027 0.00299 -0.01051 -0.00718 1.91550 A33 1.87830 -0.00028 0.00105 0.00800 0.00980 1.88810 A34 1.63762 0.00098 -0.00076 0.01522 0.01441 1.65203 A35 1.85052 -0.00002 0.00071 0.01279 0.01297 1.86349 A36 1.89486 0.00044 0.00222 0.00559 0.00905 1.90391 A37 1.89782 0.00020 0.00218 0.00621 0.00929 1.90712 A38 1.90285 0.00026 0.00200 -0.00760 -0.00521 1.89764 A39 1.91520 0.00048 0.00410 0.00090 0.00541 1.92061 A40 1.99685 -0.00128 -0.01036 -0.01558 -0.02877 1.96808 A41 1.91942 -0.00124 0.00187 -0.00998 -0.00783 1.91160 A42 1.89292 -0.00019 0.00304 0.00925 0.01354 1.90646 A43 1.99331 0.00109 -0.01012 -0.00516 -0.01815 1.97515 A44 1.84655 0.00079 0.00080 0.00829 0.00865 1.85520 A45 1.92004 -0.00058 0.00329 -0.00734 -0.00355 1.91649 A46 1.88529 0.00016 0.00201 0.00668 0.00970 1.89499 A47 2.01652 -0.00094 -0.00773 -0.00868 -0.01938 1.99714 A48 1.90880 -0.00056 0.00211 0.00225 0.00481 1.91361 A49 1.90206 -0.00046 0.00245 0.00297 0.00660 1.90866 A50 1.90617 0.00096 0.00228 -0.00051 0.00314 1.90931 A51 1.87366 0.00094 0.00093 0.00178 0.00324 1.87690 A52 1.84912 0.00018 0.00065 0.00318 0.00329 1.85241 A53 2.01451 -0.00116 -0.00707 -0.00870 -0.01831 1.99620 A54 1.90092 0.00014 0.00187 -0.00074 0.00230 1.90323 A55 1.88434 0.00093 0.00053 0.00209 0.00302 1.88736 A56 1.89327 0.00032 0.00156 0.00660 0.00848 1.90174 A57 1.90899 0.00019 0.00256 0.00163 0.00529 1.91428 A58 1.85543 -0.00038 0.00122 -0.00035 0.00044 1.85587 D1 -0.05615 0.00323 -0.00987 0.06026 0.05051 -0.00563 D2 3.09998 0.00287 0.00472 0.03308 0.03787 3.13786 D3 -3.06298 -0.00305 0.01682 -0.02502 -0.00817 -3.07114 D4 0.09315 -0.00342 0.03141 -0.05220 -0.02081 0.07234 D5 0.03658 -0.00250 -0.00289 -0.04611 -0.04906 -0.01247 D6 3.07254 0.00210 -0.02378 0.02080 -0.00290 3.06963 D7 0.05078 -0.00250 0.01783 -0.04805 -0.03036 0.02042 D8 1.67577 0.00050 0.00703 -0.01652 -0.00945 1.66632 D9 3.13243 -0.00023 0.01778 -0.02227 -0.00410 3.12833 D10 -3.10713 -0.00209 0.00165 -0.01762 -0.01619 -3.12332 D11 -1.48214 0.00091 -0.00915 0.01392 0.00472 -1.47742 D12 -0.02548 0.00018 0.00160 0.00816 0.01007 -0.01541 D13 -0.02936 0.00099 -0.02010 0.02045 0.00052 -0.02884 D14 3.12446 0.00082 -0.00182 -0.04319 -0.04483 3.07962 D15 -2.33909 0.00048 -0.01992 0.04924 0.02858 -2.31051 D16 0.81472 0.00031 -0.00163 -0.01439 -0.01677 0.79795 D17 -3.11668 -0.00111 -0.02054 -0.00466 -0.02454 -3.14122 D18 0.03713 -0.00128 -0.00226 -0.06830 -0.06989 -0.03275 D19 -0.10838 0.00123 -0.01194 0.02992 0.01772 -0.09065 D20 1.73346 0.00215 -0.01969 0.05741 0.03668 1.77014 D21 -2.16775 0.00018 -0.02223 -0.00751 -0.03069 -2.19844 D22 -1.94716 0.00119 -0.01214 0.03336 0.02146 -1.92570 D23 1.12738 0.00368 -0.01196 0.06316 0.05150 1.17887 D24 0.20295 -0.00003 -0.00900 -0.01634 -0.02434 0.17860 D25 -0.00660 0.00109 0.01343 0.01784 0.03116 0.02456 D26 3.12543 0.00120 -0.00088 0.06761 0.06686 -3.09090 D27 -1.15661 0.00023 0.00563 0.02558 0.03270 -1.12391 D28 3.09262 0.00007 -0.00056 0.00644 0.00705 3.09967 D29 0.67215 0.00153 0.01091 0.04600 0.06275 0.73490 D30 1.05690 0.00098 -0.00264 0.00052 -0.00198 1.05493 D31 -2.85197 -0.00108 -0.04570 -0.07741 -0.12241 -2.97439 D32 -0.82108 -0.00149 -0.04104 -0.07212 -0.11222 -0.93329 D33 1.26766 -0.00073 -0.04392 -0.05518 -0.09794 1.16972 D34 -0.86656 0.00001 -0.04372 -0.05950 -0.10332 -0.96988 D35 1.16433 -0.00040 -0.03905 -0.05421 -0.09312 1.07122 D36 -3.03011 0.00036 -0.04193 -0.03727 -0.07884 -3.10895 D37 2.99925 -0.00046 -0.02854 -0.04136 -0.07106 2.92820 D38 -1.25304 -0.00087 -0.02388 -0.03607 -0.06086 -1.31389 D39 0.83570 -0.00011 -0.02676 -0.01913 -0.04658 0.78912 D40 1.24966 -0.00114 -0.04296 -0.04946 -0.09242 1.15724 D41 -3.00263 -0.00154 -0.03829 -0.04417 -0.08222 -3.08486 D42 -0.91389 -0.00078 -0.04117 -0.02722 -0.06795 -0.98184 D43 -1.65220 0.00157 -0.00329 0.05148 0.05207 -1.60013 D44 -0.17016 0.00022 -0.01347 0.01788 0.00423 -0.16593 D45 -2.49250 -0.00010 -0.00718 0.02002 0.01088 -2.48162 D46 1.84887 0.00114 -0.01627 0.01131 -0.00669 1.84218 D47 -1.83042 -0.00012 0.00635 0.00832 0.01345 -1.81697 D48 0.32823 0.00001 0.00537 0.00303 0.00721 0.33545 D49 2.34225 -0.00034 0.00859 0.00970 0.01753 2.35978 D50 0.35354 0.00036 0.00525 -0.01112 -0.00634 0.34720 D51 2.51220 0.00048 0.00427 -0.01642 -0.01258 2.49962 D52 -1.75697 0.00014 0.00749 -0.00975 -0.00226 -1.75924 D53 2.46790 -0.00045 0.00721 0.00166 0.00829 2.47619 D54 -1.65663 -0.00032 0.00623 -0.00364 0.00206 -1.65457 D55 0.35739 -0.00067 0.00945 0.00303 0.01237 0.36976 D56 -1.68227 -0.00052 -0.00514 -0.01973 -0.02433 -1.70661 D57 0.47638 -0.00039 -0.00612 -0.02503 -0.03057 0.44581 D58 2.49040 -0.00074 -0.00290 -0.01836 -0.02026 2.47015 D59 0.56392 -0.00103 0.03105 0.02686 0.05705 0.62097 D60 -1.56996 -0.00074 0.03255 0.02491 0.05702 -1.51293 D61 2.70551 -0.00086 0.02988 0.02460 0.05369 2.75920 D62 -1.59674 0.00016 0.03333 0.04860 0.08175 -1.51500 D63 2.55257 0.00045 0.03483 0.04665 0.08172 2.63429 D64 0.54485 0.00033 0.03216 0.04634 0.07839 0.62324 D65 2.66111 -0.00022 0.02937 0.04553 0.07447 2.73557 D66 0.52723 0.00007 0.03087 0.04358 0.07445 0.60167 D67 -1.48049 -0.00005 0.02820 0.04327 0.07111 -1.40938 D68 -0.83522 -0.00069 -0.04674 -0.06664 -0.11350 -0.94873 D69 1.17643 -0.00053 -0.04315 -0.05696 -0.09984 1.07658 D70 -3.00356 0.00025 -0.04499 -0.04516 -0.08976 -3.09333 D71 -2.84377 -0.00105 -0.04978 -0.08074 -0.13100 -2.97477 D72 -0.83212 -0.00089 -0.04619 -0.07107 -0.11734 -0.94946 D73 1.27107 -0.00011 -0.04804 -0.05926 -0.10726 1.16381 D74 1.28780 -0.00097 -0.04931 -0.06500 -0.11432 1.17348 D75 -2.98374 -0.00081 -0.04572 -0.05533 -0.10066 -3.08439 D76 -0.88054 -0.00003 -0.04757 -0.04352 -0.09058 -0.97112 D77 2.44003 0.00034 0.00891 0.00701 0.01542 2.45545 D78 -1.70519 -0.00003 0.00761 0.00508 0.01217 -1.69302 D79 0.31160 -0.00020 0.01124 0.00917 0.02032 0.33193 D80 -1.82631 0.00070 0.01311 0.02626 0.03940 -1.78692 D81 0.31165 0.00032 0.01182 0.02433 0.03614 0.34779 D82 2.32845 0.00015 0.01545 0.02842 0.04430 2.37274 D83 0.31863 0.00049 0.01149 0.00574 0.01643 0.33506 D84 2.45660 0.00011 0.01019 0.00382 0.01317 2.46977 D85 -1.80979 -0.00006 0.01382 0.00790 0.02133 -1.78847 D86 0.52720 -0.00041 0.03752 0.04419 0.08088 0.60808 D87 -1.63284 0.00026 0.03857 0.04802 0.08618 -1.54665 D88 2.65300 -0.00093 0.03621 0.04362 0.07902 2.73201 D89 -1.64081 0.00088 0.03998 0.06709 0.10700 -1.53380 D90 2.48234 0.00155 0.04104 0.07092 0.11231 2.59465 D91 0.48499 0.00036 0.03867 0.06651 0.10514 0.59013 D92 2.63464 0.00017 0.03626 0.05741 0.09319 2.72782 D93 0.47460 0.00084 0.03732 0.06124 0.09849 0.57309 D94 -1.52275 -0.00035 0.03495 0.05684 0.09132 -1.43143 Item Value Threshold Converged? Maximum Force 0.007022 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.295828 0.001800 NO RMS Displacement 0.063356 0.001200 NO Predicted change in Energy=-2.920769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199431 -1.376353 0.591883 2 6 0 1.319083 -0.831696 1.681079 3 6 0 1.141798 0.480861 1.450859 4 6 0 1.870864 0.839687 0.193455 5 8 0 2.521229 -0.318353 -0.289813 6 1 0 0.941029 -1.476569 2.480472 7 1 0 -0.732842 1.748892 0.257826 8 8 0 1.989953 1.848942 -0.475534 9 8 0 2.615415 -2.477155 0.283296 10 6 0 -1.672979 1.565364 -0.334074 11 6 0 -1.364130 0.867899 -1.636750 12 1 0 -2.080653 2.600224 -0.545133 13 1 0 0.572046 1.234191 1.986369 14 1 0 -2.282191 0.854379 -2.279188 15 1 0 -0.579769 1.450660 -2.194786 16 6 0 -1.487413 -1.283677 -0.280719 17 1 0 -1.664457 -2.348296 -0.573134 18 1 0 -0.782722 -1.300704 0.594505 19 6 0 -2.790915 -0.670572 0.159765 20 1 0 -3.558810 -0.803953 -0.645796 21 1 0 -3.175605 -1.224596 1.056183 22 6 0 -2.669543 0.794031 0.514363 23 1 0 -2.398640 0.893649 1.598211 24 1 0 -3.690653 1.255859 0.403261 25 6 0 -0.854589 -0.544280 -1.442919 26 1 0 0.258642 -0.515229 -1.294426 27 1 0 -1.031787 -1.114391 -2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502669 0.000000 3 C 2.303404 1.344335 0.000000 4 C 2.275420 2.304563 1.497117 0.000000 5 O 1.414322 2.364972 2.360405 1.413357 0.000000 6 H 2.271650 1.094448 2.220798 3.385275 3.393078 7 H 4.298486 3.591028 2.558419 2.758638 3.893891 8 O 3.403790 3.505263 2.510379 1.216686 2.239177 9 O 1.216566 2.518295 3.504940 3.400569 2.235565 10 C 4.950420 4.331186 3.505011 3.655642 4.598014 11 C 4.764707 4.593064 3.995347 3.716938 4.279888 12 H 5.951898 5.319051 4.342796 4.388564 5.455328 13 H 3.377561 2.217917 1.085770 2.248800 3.375013 14 H 5.770975 5.612107 5.077053 4.833430 5.329705 15 H 4.845769 4.882327 4.146689 3.476001 4.046544 16 C 3.789834 3.453890 3.608976 4.001443 4.123245 17 H 4.151093 4.035228 4.469423 4.821762 4.660570 18 H 2.983114 2.412094 2.758821 3.432730 3.558529 19 C 5.058498 4.385480 4.296388 4.900428 5.342757 20 H 5.917502 5.404531 5.304943 5.734741 6.109780 21 H 5.397186 4.554896 4.658789 5.520182 5.923420 22 C 5.331368 4.462437 3.937184 4.551962 5.369191 23 H 5.225693 4.099408 3.567465 4.494988 5.407282 24 H 6.454240 5.575676 5.005065 5.581012 6.445617 25 C 3.762951 3.816650 3.662024 3.467157 3.574471 26 H 2.840133 3.174636 3.051024 2.578536 2.483406 27 H 4.408842 4.714924 4.697762 4.353158 4.206466 6 7 8 9 10 6 H 0.000000 7 H 4.259766 0.000000 8 O 4.571350 2.821603 0.000000 9 O 2.938082 5.391748 4.436456 0.000000 10 C 4.899803 1.126004 3.676616 5.925659 0.000000 11 C 5.268947 2.182679 3.682491 5.541907 1.509573 12 H 5.908053 1.784966 4.139940 6.965568 1.132112 13 H 2.780020 2.226098 2.906776 4.566170 3.245654 14 H 6.202970 3.104364 4.742736 6.453835 2.158729 15 H 5.721847 2.475415 3.117359 5.637182 2.161137 16 C 3.682216 3.171101 4.684371 4.309954 2.855577 17 H 4.107673 4.283147 5.566062 4.366622 3.920964 18 H 2.561078 3.068530 4.330472 3.609464 3.141522 19 C 4.467966 3.177905 5.441347 5.701527 2.548150 20 H 5.520373 3.914032 6.152692 6.464045 3.044207 21 H 4.363343 3.930152 6.202885 5.975129 3.460430 22 C 4.696535 2.174483 4.878897 6.219713 1.519190 23 H 4.189237 2.302814 4.946994 6.183209 2.170601 24 H 5.764847 3.002146 5.778695 7.329140 2.170361 25 C 4.414341 2.857620 3.841193 4.330907 2.519900 26 H 3.954704 2.918693 3.042586 3.448585 2.997049 27 H 5.273032 3.915543 4.647701 4.726391 3.441581 11 12 13 14 15 11 C 0.000000 12 H 2.169328 0.000000 13 H 4.124310 3.912974 0.000000 14 H 1.120601 2.468915 5.146446 0.000000 15 H 1.125272 2.509085 4.342303 1.805801 0.000000 16 C 2.546232 3.937834 3.964937 3.032628 3.458912 17 H 3.400792 4.966070 4.938342 3.680943 4.270640 18 H 3.165339 4.266221 3.193490 3.892416 3.923180 19 C 2.762258 3.420447 4.274823 2.921090 3.864285 20 H 2.931502 3.712614 5.305309 2.654768 4.044421 21 H 3.861589 4.288634 4.577747 4.030512 4.946126 22 C 2.517309 2.175237 3.587261 2.820924 3.483935 23 H 3.396445 2.758157 3.015230 3.879346 4.243274 24 H 3.118472 2.301927 4.547231 3.056221 4.057757 25 C 1.513754 3.492443 4.118041 2.166481 2.149562 26 H 2.159540 3.967340 3.731261 3.049822 2.319116 27 H 2.148640 4.280753 5.224444 2.335220 2.612349 16 17 18 19 20 16 C 0.000000 17 H 1.118152 0.000000 18 H 1.123786 1.799524 0.000000 19 C 1.506333 2.149606 2.149163 0.000000 20 H 2.157337 2.445168 3.080872 1.120884 0.000000 21 H 2.154249 2.490169 2.438201 1.121827 1.794581 22 C 2.519217 3.473768 2.820359 1.511798 2.165714 23 H 3.016862 3.970387 2.904101 2.160971 3.043586 24 H 3.430939 4.248383 3.876681 2.140084 2.315325 25 C 1.515877 2.160298 2.174497 2.516724 2.831192 26 H 2.160283 2.752945 2.295533 3.382099 3.882914 27 H 2.170579 2.290475 3.006812 3.134380 3.089668 21 22 23 24 25 21 H 0.000000 22 C 2.150471 0.000000 23 H 2.320438 1.121623 0.000000 24 H 2.616151 1.126187 1.796775 0.000000 25 C 3.477852 2.985981 3.701378 3.833033 0.000000 26 H 4.221684 3.682410 4.172940 4.649282 1.123467 27 H 4.065327 3.846499 4.675001 4.530398 1.124778 26 27 26 H 0.000000 27 H 1.799459 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392843 0.823250 -0.032451 2 6 0 1.604291 0.754409 -1.309737 3 6 0 1.104573 -0.488735 -1.419796 4 6 0 1.519441 -1.270177 -0.212075 5 8 0 2.322550 -0.439085 0.601486 6 1 0 1.515246 1.623566 -1.968868 7 1 0 -1.174485 -1.456712 -0.776040 8 8 0 1.300019 -2.391506 0.206016 9 8 0 2.986604 1.695391 0.573232 10 6 0 -2.134350 -1.166104 -0.264092 11 6 0 -1.896137 -0.851654 1.193024 12 1 0 -2.790670 -2.084389 -0.351696 13 1 0 0.477414 -0.946935 -2.178492 14 1 0 -2.880837 -0.737719 1.715644 15 1 0 -1.363211 -1.715651 1.678550 16 6 0 -1.314346 1.491386 0.383716 17 1 0 -1.295948 2.482925 0.900220 18 1 0 -0.489772 1.508065 -0.379629 19 6 0 -2.631163 1.332269 -0.330225 20 1 0 -3.471651 1.488073 0.394818 21 1 0 -2.730860 2.137079 -1.105362 22 6 0 -2.781729 -0.010591 -1.008154 23 1 0 -2.365792 0.048455 -2.048129 24 1 0 -3.883959 -0.211177 -1.122839 25 6 0 -1.060913 0.394019 1.398330 26 1 0 0.026939 0.114815 1.370038 27 1 0 -1.260860 0.782781 2.434675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1841611 0.5528986 0.4805740 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.9176953601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.175199113746 A.U. after 13 cycles Convg = 0.6532D-08 -V/T = 0.9965 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004543631 0.002637236 -0.005706407 2 6 0.006418895 -0.007839907 0.001793536 3 6 0.001497705 0.004461939 -0.003249326 4 6 0.003275956 -0.003519191 -0.003446638 5 8 -0.002704864 0.000400034 0.006482198 6 1 0.000833268 0.002032564 -0.001772980 7 1 0.000201134 -0.004026343 -0.002855242 8 8 0.000381331 0.000973713 0.001452198 9 8 0.001291569 -0.000044381 0.003431966 10 6 -0.004944740 0.005248027 0.003587726 11 6 0.003079383 0.001480465 0.000350298 12 1 0.000570412 -0.005878312 -0.000428524 13 1 -0.002126997 0.001402943 0.003873217 14 1 -0.001253287 -0.000412717 0.000656592 15 1 -0.001502754 0.000516452 0.000501962 16 6 0.000817892 0.001626622 -0.001928923 17 1 0.000020766 -0.002801601 -0.000452502 18 1 0.000580445 0.000623822 -0.000669136 19 6 -0.002667177 -0.000223674 0.001534122 20 1 0.000362369 0.000891142 -0.002091410 21 1 -0.000370095 -0.001135020 0.000762855 22 6 -0.003515944 0.004768501 -0.000916531 23 1 0.001661646 0.000401289 -0.000241271 24 1 0.001817094 0.000646127 0.000113020 25 6 -0.000033247 -0.002090892 -0.002857644 26 1 0.000792956 -0.000137091 0.000632708 27 1 0.000059913 -0.000001749 0.001444135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007839907 RMS 0.002633722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005498859 RMS 0.001190765 Search for a local minimum. Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.17D-03 DEPred=-2.92D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 6.70D-01 DXNew= 5.0454D+00 2.0087D+00 Trust test= 1.08D+00 RLast= 6.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00496 0.00561 0.00697 0.00847 Eigenvalues --- 0.00996 0.01242 0.01439 0.01763 0.02119 Eigenvalues --- 0.02477 0.02678 0.03264 0.03537 0.03738 Eigenvalues --- 0.03929 0.04155 0.04318 0.04421 0.04634 Eigenvalues --- 0.04938 0.05080 0.05197 0.05379 0.05424 Eigenvalues --- 0.06017 0.06193 0.06937 0.08089 0.08379 Eigenvalues --- 0.08587 0.08631 0.08741 0.08997 0.09187 Eigenvalues --- 0.10386 0.12039 0.12162 0.12301 0.14448 Eigenvalues --- 0.15445 0.18834 0.19236 0.20092 0.21440 Eigenvalues --- 0.22324 0.24189 0.24449 0.24813 0.25330 Eigenvalues --- 0.26004 0.27926 0.28549 0.29289 0.29850 Eigenvalues --- 0.30158 0.30288 0.30946 0.31078 0.31101 Eigenvalues --- 0.31139 0.31214 0.31341 0.31352 0.31562 Eigenvalues --- 0.32137 0.33761 0.39401 0.43132 0.43535 Eigenvalues --- 0.46064 0.57167 0.76425 0.96414 0.97582 RFO step: Lambda=-2.33099998D-03 EMin= 1.81361944D-03 Quartic linear search produced a step of 0.73341. Iteration 1 RMS(Cart)= 0.07333868 RMS(Int)= 0.00314962 Iteration 2 RMS(Cart)= 0.00294430 RMS(Int)= 0.00173571 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00173565 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00173565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83963 -0.00416 0.00289 -0.01026 -0.00721 2.83242 R2 2.67268 -0.00319 0.00318 -0.01388 -0.01042 2.66226 R3 2.29898 -0.00039 0.00192 -0.00026 0.00166 2.30063 R4 2.54043 0.00446 -0.00242 0.01075 0.00831 2.54874 R5 2.06821 -0.00278 -0.00162 -0.00306 -0.00467 2.06354 R6 6.52691 0.00210 0.07418 0.04774 0.12047 6.64737 R7 2.82914 0.00000 0.00707 -0.00608 0.00071 2.82985 R8 4.83471 0.00151 0.05170 0.05653 0.11536 4.95007 R9 6.62351 0.00151 0.11370 0.08666 0.19766 6.82117 R10 2.05181 0.00247 -0.00084 0.00909 0.00042 2.05223 R11 2.67086 -0.00277 -0.00463 -0.00195 -0.00657 2.66429 R12 2.29920 0.00005 -0.00089 0.00002 -0.00087 2.29833 R13 2.12784 -0.00066 0.00618 -0.01060 0.00012 2.12795 R14 2.85268 -0.00048 0.00161 0.00432 0.00564 2.85831 R15 2.13938 -0.00550 -0.00668 -0.01010 -0.01679 2.12259 R16 6.13340 0.00034 0.09894 0.06603 0.16474 6.29813 R17 2.87085 -0.00343 0.00434 -0.00608 -0.00138 2.86947 R18 2.11763 0.00066 -0.00333 0.00447 0.00114 2.11877 R19 2.12646 -0.00103 -0.00066 -0.00537 -0.00603 2.12042 R20 2.86058 0.00103 0.00181 -0.00253 -0.00027 2.86031 R21 2.11300 0.00278 -0.00134 0.00506 0.00372 2.11672 R22 2.12365 -0.00017 -0.00537 0.00398 -0.00139 2.12226 R23 2.84656 0.00369 0.00373 0.00607 0.00859 2.85514 R24 2.86459 -0.00090 0.00667 -0.00610 0.00088 2.86547 R25 2.11816 0.00115 -0.00171 0.00368 0.00196 2.12013 R26 2.11995 0.00130 0.00243 -0.00152 0.00091 2.12085 R27 2.85688 0.00233 0.00175 0.00077 0.00299 2.85987 R28 2.11956 0.00020 0.00050 -0.00027 0.00022 2.11978 R29 2.12818 -0.00139 -0.00292 -0.00465 -0.00757 2.12061 R30 2.12304 0.00087 -0.00260 0.00367 0.00108 2.12412 R31 2.12552 -0.00123 -0.00280 -0.00281 -0.00561 2.11991 A1 1.89023 -0.00027 0.00169 0.00066 0.00143 1.89166 A2 2.36335 -0.00220 0.00221 -0.01312 -0.01222 2.35113 A3 2.02745 0.00263 -0.00051 0.01474 0.01291 2.04037 A4 1.88286 0.00033 -0.00098 0.00060 -0.00061 1.88225 A5 2.11558 0.00032 -0.00352 0.01444 0.01097 2.12654 A6 2.28475 -0.00066 0.00458 -0.01504 -0.01042 2.27432 A7 1.88980 -0.00171 0.00024 -0.00427 -0.00401 1.88579 A8 2.29215 0.00003 -0.02436 -0.00613 -0.02907 2.26308 A9 2.29449 -0.00009 0.02184 -0.03316 -0.01023 2.28427 A10 1.41657 0.00226 0.01749 0.01429 0.03208 1.44865 A11 2.09842 0.00184 -0.02130 0.03699 0.01436 2.11278 A12 1.04906 -0.00018 0.00294 0.00170 0.00434 1.05340 A13 1.89113 -0.00102 0.00090 -0.00129 -0.00099 1.89015 A14 2.35787 -0.00084 -0.00400 0.00034 -0.00368 2.35419 A15 2.03378 0.00188 0.00284 0.00208 0.00491 2.03869 A16 1.87032 0.00267 -0.00093 0.00531 0.00457 1.87489 A17 2.45930 0.00062 0.05627 0.04157 0.09157 2.55087 A18 1.93703 -0.00119 0.00372 -0.02410 -0.01911 1.91792 A19 1.82314 0.00110 0.00391 0.02659 0.02742 1.85055 A20 0.35768 -0.00011 -0.03404 -0.01858 -0.04800 0.30968 A21 1.91440 0.00050 -0.00958 0.00595 -0.00198 1.91242 A22 1.91254 -0.00060 0.01263 -0.01089 0.00259 1.91514 A23 2.01340 -0.00035 0.00773 -0.00823 -0.00145 2.01194 A24 1.96228 0.00143 -0.01632 0.00256 -0.01659 1.94570 A25 2.06649 0.00057 -0.02995 0.00332 -0.02565 2.04083 A26 1.90923 -0.00131 0.00775 0.00171 0.01052 1.91975 A27 1.57346 0.00051 0.01697 0.01770 0.03531 1.60877 A28 1.90994 -0.00103 -0.00544 -0.00371 -0.00964 1.90030 A29 1.90845 -0.00058 0.01118 -0.00350 0.00864 1.91709 A30 1.97077 0.00114 -0.00992 -0.00620 -0.01756 1.95321 A31 1.86816 0.00040 0.00346 0.00586 0.00920 1.87736 A32 1.91550 -0.00006 -0.00526 -0.00209 -0.00762 1.90788 A33 1.88810 0.00011 0.00718 0.01044 0.01832 1.90642 A34 1.65203 0.00012 0.01057 0.01075 0.02147 1.67350 A35 1.86349 0.00006 0.00952 -0.00127 0.00777 1.87127 A36 1.90391 0.00027 0.00664 0.00344 0.01165 1.91556 A37 1.90712 -0.00032 0.00682 0.00232 0.00999 1.91711 A38 1.89764 0.00024 -0.00382 0.00252 -0.00141 1.89624 A39 1.92061 -0.00048 0.00396 -0.01096 -0.00650 1.91411 A40 1.96808 0.00023 -0.02110 0.00378 -0.02023 1.94785 A41 1.91160 -0.00056 -0.00574 -0.00321 -0.00955 1.90204 A42 1.90646 -0.00010 0.00993 -0.00168 0.00984 1.91630 A43 1.97515 0.00010 -0.01331 -0.00722 -0.02300 1.95216 A44 1.85520 0.00050 0.00635 0.01225 0.01832 1.87352 A45 1.91649 -0.00014 -0.00260 -0.00525 -0.00771 1.90878 A46 1.89499 0.00024 0.00711 0.00648 0.01434 1.90933 A47 1.99714 -0.00123 -0.01421 -0.02125 -0.03773 1.95941 A48 1.91361 -0.00063 0.00353 -0.00593 -0.00284 1.91077 A49 1.90866 -0.00028 0.00484 0.00433 0.01073 1.91939 A50 1.90931 0.00111 0.00230 0.00070 0.00419 1.91350 A51 1.87690 0.00099 0.00237 0.01477 0.01695 1.89385 A52 1.85241 0.00016 0.00241 0.01011 0.01204 1.86444 A53 1.99620 -0.00146 -0.01343 -0.02179 -0.03747 1.95873 A54 1.90323 0.00065 0.00169 0.00462 0.00749 1.91072 A55 1.88736 0.00092 0.00222 0.01246 0.01463 1.90200 A56 1.90174 0.00003 0.00622 -0.00054 0.00576 1.90750 A57 1.91428 0.00004 0.00388 -0.00005 0.00503 1.91931 A58 1.85587 -0.00008 0.00032 0.00742 0.00724 1.86311 D1 -0.00563 0.00119 0.03705 -0.02337 0.01399 0.00836 D2 3.13786 0.00134 0.02777 -0.02716 0.00061 3.13846 D3 -3.07114 -0.00193 -0.00599 -0.06443 -0.06989 -3.14103 D4 0.07234 -0.00177 -0.01526 -0.06822 -0.08327 -0.01093 D5 -0.01247 -0.00091 -0.03598 0.04125 0.00521 -0.00726 D6 3.06963 0.00131 -0.00213 0.07211 0.07091 3.14055 D7 0.02042 -0.00097 -0.02227 -0.00365 -0.02625 -0.00583 D8 1.66632 0.00063 -0.00693 0.00990 0.00254 1.66886 D9 3.12833 0.00030 -0.00301 -0.01846 -0.02115 3.10717 D10 -3.12332 -0.00115 -0.01187 0.00069 -0.01131 -3.13463 D11 -1.47742 0.00046 0.00346 0.01424 0.01748 -1.45994 D12 -0.01541 0.00012 0.00738 -0.01412 -0.00621 -0.02162 D13 -0.02884 0.00047 0.00038 0.02965 0.03034 0.00150 D14 3.07962 0.00121 -0.03288 0.07523 0.04291 3.12253 D15 -2.31051 -0.00010 0.02096 0.03215 0.05143 -2.25908 D16 0.79795 0.00064 -0.01230 0.07773 0.06401 0.86196 D17 -3.14122 -0.00059 -0.01800 0.04398 0.02635 -3.11487 D18 -0.03275 0.00014 -0.05126 0.08956 0.03892 0.00617 D19 -0.09065 0.00027 0.01300 -0.04222 -0.02999 -0.12065 D20 1.77014 -0.00004 0.02690 -0.03608 -0.01143 1.75872 D21 -2.19844 0.00053 -0.02251 0.00015 -0.02392 -2.22236 D22 -1.92570 -0.00006 0.01574 -0.00967 0.00669 -1.91900 D23 1.17887 0.00128 0.03777 -0.02680 0.01199 1.19086 D24 0.17860 -0.00013 -0.01785 -0.01190 -0.02761 0.15100 D25 0.02456 0.00035 0.02285 -0.04337 -0.02078 0.00379 D26 -3.09090 -0.00018 0.04904 -0.07931 -0.03059 -3.12149 D27 -1.12391 -0.00065 0.02398 -0.00788 0.01702 -1.10689 D28 3.09967 0.00001 0.00517 0.00173 0.00808 3.10775 D29 0.73490 0.00154 0.04602 0.04018 0.09653 0.83143 D30 1.05493 0.00071 -0.00145 -0.01729 -0.01830 1.03662 D31 -2.97439 -0.00025 -0.08978 -0.05752 -0.14505 -3.11943 D32 -0.93329 -0.00070 -0.08230 -0.05460 -0.13457 -1.06786 D33 1.16972 -0.00021 -0.07183 -0.04787 -0.11696 1.05276 D34 -0.96988 0.00005 -0.07577 -0.04539 -0.12128 -1.09116 D35 1.07122 -0.00039 -0.06829 -0.04247 -0.11080 0.96042 D36 -3.10895 0.00009 -0.05782 -0.03574 -0.09320 3.08104 D37 2.92820 0.00019 -0.05211 -0.03037 -0.08439 2.84381 D38 -1.31389 -0.00026 -0.04463 -0.02745 -0.07391 -1.38780 D39 0.78912 0.00023 -0.03416 -0.02072 -0.05630 0.73282 D40 1.15724 -0.00107 -0.06778 -0.04918 -0.11725 1.03998 D41 -3.08486 -0.00152 -0.06030 -0.04626 -0.10677 3.09156 D42 -0.98184 -0.00103 -0.04983 -0.03953 -0.08917 -1.07101 D43 -1.60013 0.00204 0.03819 0.04880 0.09406 -1.50607 D44 -0.16593 -0.00060 0.00310 -0.01594 -0.01297 -0.17890 D45 -2.48162 0.00012 0.00798 0.00747 0.01297 -2.46866 D46 1.84218 0.00120 -0.00490 -0.00562 -0.01333 1.82885 D47 -1.81697 0.00010 0.00986 0.03316 0.03980 -1.77717 D48 0.33545 0.00018 0.00529 0.01404 0.01675 0.35220 D49 2.35978 -0.00014 0.01285 0.02532 0.03583 2.39561 D50 0.34720 -0.00005 -0.00465 0.00819 0.00259 0.34978 D51 2.49962 0.00003 -0.00922 -0.01093 -0.02047 2.47915 D52 -1.75924 -0.00029 -0.00166 0.00035 -0.00139 -1.76063 D53 2.47619 -0.00077 0.00608 -0.00276 0.00207 2.47826 D54 -1.65457 -0.00069 0.00151 -0.02187 -0.02099 -1.67556 D55 0.36976 -0.00101 0.00907 -0.01060 -0.00191 0.36785 D56 -1.70661 -0.00021 -0.01785 0.00844 -0.00838 -1.71499 D57 0.44581 -0.00013 -0.02242 -0.01068 -0.03144 0.41438 D58 2.47015 -0.00045 -0.01486 0.00060 -0.01236 2.45779 D59 0.62097 -0.00038 0.04184 0.02084 0.06184 0.68281 D60 -1.51293 0.00010 0.04182 0.03318 0.07448 -1.43845 D61 2.75920 -0.00063 0.03938 0.01531 0.05375 2.81295 D62 -1.51500 0.00020 0.05995 0.03144 0.09121 -1.42379 D63 2.63429 0.00068 0.05994 0.04378 0.10386 2.73815 D64 0.62324 -0.00005 0.05749 0.02591 0.08312 0.70636 D65 2.73557 -0.00031 0.05462 0.01969 0.07399 2.80957 D66 0.60167 0.00017 0.05460 0.03203 0.08664 0.68831 D67 -1.40938 -0.00056 0.05216 0.01416 0.06590 -1.34348 D68 -0.94873 -0.00052 -0.08324 -0.05851 -0.14186 -1.09059 D69 1.07658 -0.00029 -0.07323 -0.04656 -0.11967 0.95691 D70 -3.09333 0.00001 -0.06583 -0.04430 -0.10988 3.07998 D71 -2.97477 -0.00087 -0.09608 -0.06026 -0.15682 -3.13159 D72 -0.94946 -0.00064 -0.08606 -0.04832 -0.13463 -1.08410 D73 1.16381 -0.00034 -0.07866 -0.04605 -0.12484 1.03897 D74 1.17348 -0.00059 -0.08384 -0.05062 -0.13454 1.03894 D75 -3.08439 -0.00036 -0.07382 -0.03868 -0.11235 3.08644 D76 -0.97112 -0.00006 -0.06643 -0.03641 -0.10256 -1.07368 D77 2.45545 0.00028 0.01131 0.01498 0.02549 2.48095 D78 -1.69302 0.00013 0.00892 0.00547 0.01388 -1.67914 D79 0.33193 0.00007 0.01490 0.01404 0.02877 0.36069 D80 -1.78692 -0.00012 0.02889 0.00847 0.03702 -1.74990 D81 0.34779 -0.00027 0.02651 -0.00103 0.02540 0.37319 D82 2.37274 -0.00033 0.03249 0.00753 0.04029 2.41303 D83 0.33506 0.00001 0.01205 0.00644 0.01725 0.35231 D84 2.46977 -0.00014 0.00966 -0.00307 0.00563 2.47540 D85 -1.78847 -0.00020 0.01564 0.00550 0.02052 -1.76794 D86 0.60808 -0.00036 0.05932 0.01773 0.07580 0.68388 D87 -1.54665 0.00049 0.06321 0.04033 0.10272 -1.44393 D88 2.73201 -0.00080 0.05795 0.02017 0.07691 2.80893 D89 -1.53380 0.00040 0.07848 0.03086 0.10897 -1.42483 D90 2.59465 0.00125 0.08237 0.05345 0.13589 2.73054 D91 0.59013 -0.00004 0.07711 0.03330 0.11009 0.70022 D92 2.72782 -0.00025 0.06834 0.01544 0.08313 2.81096 D93 0.57309 0.00060 0.07223 0.03804 0.11005 0.68314 D94 -1.43143 -0.00069 0.06698 0.01788 0.08425 -1.34718 Item Value Threshold Converged? Maximum Force 0.005499 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.314034 0.001800 NO RMS Displacement 0.073680 0.001200 NO Predicted change in Energy=-2.182159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.236913 -1.420549 0.612279 2 6 0 1.397279 -0.842742 1.711238 3 6 0 1.222490 0.469177 1.451622 4 6 0 1.947731 0.791460 0.181723 5 8 0 2.554141 -0.389272 -0.293573 6 1 0 1.024745 -1.455672 2.534614 7 1 0 -0.762097 1.686026 0.250666 8 8 0 2.096469 1.793665 -0.491084 9 8 0 2.678068 -2.527581 0.363226 10 6 0 -1.722021 1.565097 -0.325481 11 6 0 -1.448676 0.869827 -1.640663 12 1 0 -2.101372 2.604684 -0.517819 13 1 0 0.658309 1.229863 1.983068 14 1 0 -2.410398 0.779151 -2.209849 15 1 0 -0.745949 1.488130 -2.259481 16 6 0 -1.483938 -1.237468 -0.267792 17 1 0 -1.593900 -2.325016 -0.512379 18 1 0 -0.811309 -1.164730 0.628601 19 6 0 -2.831489 -0.655971 0.090978 20 1 0 -3.511497 -0.735399 -0.797836 21 1 0 -3.294405 -1.253141 0.920840 22 6 0 -2.725113 0.793329 0.513509 23 1 0 -2.430959 0.850195 1.594500 24 1 0 -3.739827 1.264810 0.427770 25 6 0 -0.854761 -0.507657 -1.438608 26 1 0 0.252550 -0.417012 -1.268010 27 1 0 -0.989191 -1.104392 -2.378977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498852 0.000000 3 C 2.303174 1.348734 0.000000 4 C 2.272001 2.305002 1.497492 0.000000 5 O 1.408806 2.358651 2.357102 1.409882 0.000000 6 H 2.272874 1.091976 2.217435 3.381953 3.387463 7 H 4.333086 3.631920 2.619466 2.854500 3.949746 8 O 3.401221 3.505672 2.508428 1.216226 2.239126 9 O 1.217442 2.509231 3.504835 3.403288 2.240337 10 C 5.046448 4.435758 3.609610 3.784554 4.701717 11 C 4.889288 4.718855 4.105834 3.855232 4.407100 12 H 6.024976 5.393886 4.414425 4.491367 5.539663 13 H 3.375757 2.217129 1.085992 2.258240 3.376221 14 H 5.865202 5.701216 5.167236 4.971223 5.448301 15 H 5.060127 5.078681 4.322650 3.701450 4.275515 16 C 3.827895 3.517639 3.632324 4.011854 4.126281 17 H 4.093659 4.011080 4.426835 4.768370 4.582710 18 H 3.058982 2.480653 2.735572 3.411551 3.574633 19 C 5.152188 4.532395 4.421771 4.994421 5.405925 20 H 5.958362 5.513897 5.377890 5.752739 6.096397 21 H 5.542446 4.775463 4.863173 5.675093 6.035442 22 C 5.434401 4.594061 4.070467 4.684608 5.469959 23 H 5.282998 4.187490 3.676042 4.601339 5.472872 24 H 6.554893 5.699028 5.128927 5.712522 6.547546 25 C 3.820727 3.886579 3.690881 3.488142 3.598018 26 H 2.912090 3.219871 3.020349 2.536882 2.499524 27 H 4.410819 4.742738 4.694799 4.333238 4.173190 6 7 8 9 10 6 H 0.000000 7 H 4.275452 0.000000 8 O 4.567453 2.955195 0.000000 9 O 2.932131 5.440762 4.443115 0.000000 10 C 4.984968 1.126065 3.828908 6.048563 0.000000 11 C 5.381328 2.171335 3.839670 5.708588 1.512555 12 H 5.964599 1.796708 4.275551 7.068199 1.123229 13 H 2.765968 2.286231 2.916779 4.563080 3.332829 14 H 6.269336 3.097330 4.929020 6.591486 2.154627 15 H 5.897853 2.517987 3.361535 5.893082 2.167717 16 C 3.767570 3.055597 4.696482 4.402826 2.813252 17 H 4.110624 4.166844 5.530172 4.365482 3.896707 18 H 2.662447 2.876120 4.296623 3.755468 3.031769 19 C 4.634805 3.129351 5.533921 5.825141 2.517440 20 H 5.674637 3.810755 6.159508 6.547572 2.952563 21 H 4.615229 3.937057 6.351226 6.132337 3.459505 22 C 4.817085 2.172424 5.025687 6.343926 1.518460 23 H 4.259428 2.299914 5.073204 6.247205 2.167949 24 H 5.877155 3.012584 5.931806 7.454916 2.174649 25 C 4.496417 2.770285 3.860523 4.450570 2.507490 26 H 4.016846 2.785436 2.981735 3.605353 2.952296 27 H 5.321909 3.840967 4.635102 4.795199 3.446747 11 12 13 14 15 11 C 0.000000 12 H 2.167145 0.000000 13 H 4.207189 3.969938 0.000000 14 H 1.121206 2.508193 5.215425 0.000000 15 H 1.122079 2.473308 4.476367 1.809836 0.000000 16 C 2.515296 3.899471 3.967785 2.949011 3.455480 17 H 3.391332 4.955754 4.892532 3.630968 4.279190 18 H 3.113714 4.145723 3.119043 3.793753 3.922111 19 C 2.690504 3.396407 4.394891 2.744212 3.804117 20 H 2.746331 3.636347 5.383583 2.345221 3.837804 21 H 3.804603 4.286711 4.787231 3.835739 4.911582 22 C 2.505114 2.175706 3.714527 2.741518 3.476969 23 H 3.381057 2.765638 3.136672 3.805068 4.254338 24 H 3.111880 2.318175 4.665166 2.993373 4.029205 25 C 1.513613 3.476861 4.125072 2.161180 2.160750 26 H 2.165409 3.903125 3.666926 3.067436 2.368455 27 H 2.157261 4.296289 5.214445 2.365623 2.606649 16 17 18 19 20 16 C 0.000000 17 H 1.120122 0.000000 18 H 1.123050 1.805699 0.000000 19 C 1.510877 2.163649 2.151512 0.000000 20 H 2.154998 2.507099 3.083839 1.121922 0.000000 21 H 2.165844 2.468754 2.501796 1.122307 1.808047 22 C 2.505012 3.472198 2.740417 1.513380 2.162183 23 H 2.953526 3.901483 2.759737 2.165535 3.066748 24 H 3.440093 4.286692 3.810408 2.151257 2.356922 25 C 1.516344 2.169566 2.169559 2.503814 2.742390 26 H 2.165405 2.760586 2.299568 3.378646 3.806637 27 H 2.172461 2.310797 3.013438 3.113811 2.999698 21 22 23 24 25 21 H 0.000000 22 C 2.162881 0.000000 23 H 2.371366 1.121741 0.000000 24 H 2.604151 1.122181 1.801749 0.000000 25 C 3.474853 3.000257 3.678030 3.866344 0.000000 26 H 4.251008 3.674944 4.123227 4.652233 1.124036 27 H 4.028018 3.870561 4.656998 4.588785 1.121811 26 27 26 H 0.000000 27 H 1.802404 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.429200 0.831193 -0.005774 2 6 0 1.682068 0.754151 -1.302853 3 6 0 1.170609 -0.489062 -1.412005 4 6 0 1.573369 -1.264832 -0.196090 5 8 0 2.341946 -0.421773 0.632346 6 1 0 1.606693 1.610634 -1.976030 7 1 0 -1.215591 -1.375541 -0.794099 8 8 0 1.371422 -2.394339 0.207195 9 8 0 3.061571 1.698872 0.568167 10 6 0 -2.207116 -1.137222 -0.316496 11 6 0 -2.013097 -0.848808 1.155576 12 1 0 -2.840898 -2.055955 -0.442567 13 1 0 0.547982 -0.936451 -2.181133 14 1 0 -3.012047 -0.636869 1.618485 15 1 0 -1.587298 -1.751846 1.667707 16 6 0 -1.329766 1.443782 0.378529 17 1 0 -1.229197 2.439319 0.881982 18 1 0 -0.547403 1.397540 -0.425841 19 6 0 -2.691951 1.332564 -0.265545 20 1 0 -3.478554 1.388713 0.532460 21 1 0 -2.856414 2.199499 -0.959050 22 6 0 -2.847824 0.037921 -1.033611 23 1 0 -2.392734 0.147289 -2.053039 24 1 0 -3.942519 -0.156468 -1.185747 25 6 0 -1.094954 0.332769 1.383423 26 1 0 -0.025130 -0.006066 1.319191 27 1 0 -1.249621 0.719381 2.425089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1996394 0.5289082 0.4633772 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.7533973971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177072094244 A.U. after 13 cycles Convg = 0.5988D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002038564 -0.001590422 0.001244365 2 6 0.000164940 -0.000842745 -0.000275711 3 6 0.002224934 -0.000898143 -0.001645515 4 6 -0.000455216 -0.000957789 -0.000925458 5 8 -0.000137670 -0.000296055 0.000663293 6 1 0.000640679 0.000497248 -0.000880158 7 1 -0.000560141 -0.001742200 -0.001982155 8 8 0.000626264 0.001333318 0.000298098 9 8 -0.000966132 0.001288312 0.000449238 10 6 -0.000660027 0.002309094 0.002109648 11 6 0.001591848 0.002481400 -0.001295534 12 1 -0.000398264 -0.001566244 -0.000299885 13 1 -0.001159231 0.001991587 0.003029185 14 1 -0.000385324 0.000520205 -0.000957340 15 1 -0.000478265 0.000224261 0.000293320 16 6 -0.000236699 -0.000786176 -0.000357583 17 1 -0.000045499 -0.000505903 -0.000027794 18 1 0.000733890 -0.000349496 0.000126379 19 6 -0.002749539 -0.002367534 0.001577267 20 1 -0.000672730 -0.000452902 -0.000003586 21 1 0.000233561 0.000078206 -0.000529198 22 6 -0.000744060 0.002233952 0.000469045 23 1 0.000275742 0.000211501 -0.000235417 24 1 0.000458873 0.000609825 0.000019697 25 6 0.000749898 -0.001312585 -0.001103531 26 1 -0.000056403 -0.000127362 0.000001123 27 1 -0.000033993 0.000016649 0.000238208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029185 RMS 0.001120915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002884468 RMS 0.000627980 Search for a local minimum. Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -1.87D-03 DEPred=-2.18D-03 R= 8.58D-01 SS= 1.41D+00 RLast= 7.83D-01 DXNew= 5.0454D+00 2.3505D+00 Trust test= 8.58D-01 RLast= 7.83D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00499 0.00541 0.00681 0.00771 Eigenvalues --- 0.00996 0.01189 0.01406 0.01821 0.02111 Eigenvalues --- 0.02423 0.02705 0.03327 0.03425 0.03835 Eigenvalues --- 0.03958 0.04163 0.04328 0.04455 0.04709 Eigenvalues --- 0.04940 0.04983 0.05206 0.05387 0.05509 Eigenvalues --- 0.05907 0.06048 0.06531 0.07866 0.08131 Eigenvalues --- 0.08273 0.08340 0.08452 0.08782 0.08888 Eigenvalues --- 0.10392 0.11837 0.12059 0.12151 0.14231 Eigenvalues --- 0.15400 0.18471 0.18765 0.19891 0.21095 Eigenvalues --- 0.22180 0.24203 0.24367 0.24785 0.25303 Eigenvalues --- 0.26075 0.27853 0.28506 0.29306 0.29884 Eigenvalues --- 0.30186 0.30318 0.30934 0.31081 0.31108 Eigenvalues --- 0.31143 0.31229 0.31346 0.31459 0.31538 Eigenvalues --- 0.32135 0.33691 0.39388 0.41518 0.43448 Eigenvalues --- 0.45486 0.57078 0.76267 0.96411 0.97612 RFO step: Lambda=-1.04534505D-03 EMin= 3.49869788D-03 Quartic linear search produced a step of -0.00329. Iteration 1 RMS(Cart)= 0.05196565 RMS(Int)= 0.00095861 Iteration 2 RMS(Cart)= 0.00141995 RMS(Int)= 0.00011110 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00011110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83242 -0.00106 0.00002 -0.00677 -0.00676 2.82566 R2 2.66226 0.00008 0.00003 -0.00113 -0.00104 2.66121 R3 2.30063 -0.00161 -0.00001 -0.00188 -0.00189 2.29874 R4 2.54874 0.00043 -0.00003 0.00358 0.00348 2.55222 R5 2.06354 -0.00116 0.00002 -0.00730 -0.00728 2.05626 R6 6.64737 0.00127 -0.00040 0.06539 0.06521 6.71258 R7 2.82985 0.00029 0.00000 0.00371 0.00368 2.83353 R8 4.95007 0.00134 -0.00038 0.03157 0.03127 4.98135 R9 6.82117 0.00105 -0.00065 0.05391 0.05284 6.87402 R10 2.05223 0.00199 0.00000 0.01077 0.01080 2.06303 R11 2.66429 0.00056 0.00002 -0.00224 -0.00217 2.66212 R12 2.29833 0.00101 0.00000 0.00124 0.00124 2.29957 R13 2.12795 -0.00054 0.00000 -0.00118 -0.00111 2.12685 R14 2.85831 0.00102 -0.00002 0.00305 0.00293 2.86124 R15 2.12259 -0.00126 0.00006 -0.01492 -0.01486 2.10773 R16 6.29813 0.00016 -0.00054 0.02802 0.02763 6.32576 R17 2.86947 0.00063 0.00000 -0.00161 -0.00163 2.86785 R18 2.11877 0.00077 0.00000 0.00368 0.00367 2.12245 R19 2.12042 -0.00034 0.00002 -0.00267 -0.00265 2.11777 R20 2.86031 0.00243 0.00000 0.00815 0.00818 2.86850 R21 2.11672 0.00050 -0.00001 0.00068 0.00067 2.11740 R22 2.12226 0.00052 0.00000 -0.00192 -0.00191 2.12034 R23 2.85514 0.00248 -0.00003 0.01033 0.01035 2.86549 R24 2.86547 0.00213 0.00000 0.00612 0.00614 2.87161 R25 2.12013 0.00044 -0.00001 0.00210 0.00210 2.12222 R26 2.12085 -0.00053 0.00000 -0.00090 -0.00090 2.11996 R27 2.85987 0.00288 -0.00001 0.00971 0.00972 2.86959 R28 2.11978 -0.00014 0.00000 -0.00007 -0.00007 2.11971 R29 2.12061 -0.00016 0.00002 -0.00307 -0.00305 2.11757 R30 2.12412 -0.00007 0.00000 0.00027 0.00026 2.12438 R31 2.11991 -0.00020 0.00002 -0.00281 -0.00279 2.11712 A1 1.89166 -0.00049 0.00000 -0.00243 -0.00244 1.88922 A2 2.35113 -0.00013 0.00004 -0.00372 -0.00367 2.34746 A3 2.04037 0.00062 -0.00004 0.00612 0.00608 2.04644 A4 1.88225 0.00092 0.00000 0.00349 0.00336 1.88561 A5 2.12654 -0.00069 -0.00004 -0.00375 -0.00374 2.12280 A6 2.27432 -0.00022 0.00003 0.00016 0.00024 2.27457 A7 1.88579 -0.00052 0.00001 -0.00271 -0.00247 1.88332 A8 2.26308 -0.00011 0.00010 -0.04006 -0.04010 2.22298 A9 2.28427 0.00008 0.00003 0.00571 0.00568 2.28995 A10 1.44865 0.00102 -0.00011 0.03203 0.03239 1.48103 A11 2.11278 0.00045 -0.00005 -0.00310 -0.00332 2.10947 A12 1.05340 -0.00019 -0.00001 -0.00164 -0.00154 1.05186 A13 1.89015 -0.00037 0.00000 -0.00308 -0.00331 1.88684 A14 2.35419 -0.00043 0.00001 -0.00461 -0.00480 2.34939 A15 2.03869 0.00081 -0.00002 0.00833 0.00810 2.04679 A16 1.87489 0.00047 -0.00002 0.00470 0.00476 1.87965 A17 2.55087 0.00026 -0.00030 0.02779 0.02738 2.57824 A18 1.91792 0.00004 0.00006 -0.01415 -0.01409 1.90383 A19 1.85055 0.00030 -0.00009 0.01452 0.01443 1.86498 A20 0.30968 0.00002 0.00016 -0.00461 -0.00425 0.30543 A21 1.91242 -0.00029 0.00001 -0.00978 -0.00974 1.90268 A22 1.91514 -0.00046 -0.00001 -0.00223 -0.00218 1.91296 A23 2.01194 0.00046 0.00000 -0.00483 -0.00494 2.00700 A24 1.94570 0.00080 0.00005 0.01430 0.01429 1.95999 A25 2.04083 0.00004 0.00008 0.00363 0.00382 2.04465 A26 1.91975 -0.00041 -0.00003 -0.00287 -0.00286 1.91690 A27 1.60877 -0.00034 -0.00012 -0.00703 -0.00719 1.60158 A28 1.90030 0.00013 0.00003 -0.00422 -0.00418 1.89613 A29 1.91709 -0.00003 -0.00003 -0.00268 -0.00260 1.91449 A30 1.95321 -0.00054 0.00006 0.00631 0.00608 1.95929 A31 1.87736 -0.00032 -0.00003 -0.00489 -0.00498 1.87238 A32 1.90788 0.00003 0.00003 -0.00140 -0.00121 1.90667 A33 1.90642 0.00073 -0.00006 0.00639 0.00635 1.91277 A34 1.67350 0.00006 -0.00007 0.01215 0.01175 1.68525 A35 1.87127 -0.00008 -0.00003 0.00674 0.00672 1.87799 A36 1.91556 -0.00032 -0.00004 0.00406 0.00403 1.91959 A37 1.91711 0.00028 -0.00003 0.00354 0.00346 1.92057 A38 1.89624 0.00042 0.00000 -0.00746 -0.00743 1.88881 A39 1.91411 -0.00070 0.00002 -0.01717 -0.01707 1.89704 A40 1.94785 0.00036 0.00007 0.00998 0.00984 1.95770 A41 1.90204 0.00025 0.00003 -0.00390 -0.00382 1.89822 A42 1.91630 0.00031 -0.00003 -0.00150 -0.00147 1.91484 A43 1.95216 -0.00101 0.00008 0.00501 0.00489 1.95704 A44 1.87352 -0.00038 -0.00006 0.00005 -0.00004 1.87348 A45 1.90878 0.00015 0.00003 -0.00234 -0.00223 1.90655 A46 1.90933 0.00070 -0.00005 0.00244 0.00243 1.91176 A47 1.95941 0.00062 0.00012 0.00873 0.00868 1.96809 A48 1.91077 -0.00066 0.00001 -0.01100 -0.01097 1.89980 A49 1.91939 -0.00034 -0.00004 -0.00431 -0.00438 1.91501 A50 1.91350 0.00014 -0.00001 -0.00340 -0.00335 1.91015 A51 1.89385 0.00005 -0.00006 0.00974 0.00976 1.90361 A52 1.86444 0.00016 -0.00004 -0.00003 -0.00014 1.86430 A53 1.95873 0.00032 0.00012 0.00899 0.00903 1.96775 A54 1.91072 -0.00003 -0.00002 -0.00278 -0.00272 1.90799 A55 1.90200 -0.00002 -0.00005 0.00255 0.00248 1.90448 A56 1.90750 -0.00038 -0.00002 -0.00688 -0.00693 1.90057 A57 1.91931 0.00005 -0.00002 -0.00199 -0.00196 1.91735 A58 1.86311 0.00005 -0.00002 -0.00034 -0.00039 1.86273 D1 0.00836 -0.00034 -0.00005 0.00032 0.00028 0.00864 D2 3.13846 0.00026 0.00000 -0.00808 -0.00809 3.13037 D3 -3.14103 -0.00007 0.00023 -0.00484 -0.00461 3.13754 D4 -0.01093 0.00053 0.00027 -0.01325 -0.01298 -0.02391 D5 -0.00726 0.00020 -0.00002 -0.00786 -0.00792 -0.01518 D6 3.14055 -0.00001 -0.00023 -0.00371 -0.00396 3.13659 D7 -0.00583 0.00033 0.00009 0.00693 0.00701 0.00118 D8 1.66886 0.00122 -0.00001 0.03166 0.03168 1.70054 D9 3.10717 0.00091 0.00007 0.00275 0.00266 3.10984 D10 -3.13463 -0.00034 0.00004 0.01632 0.01639 -3.11824 D11 -1.45994 0.00055 -0.00006 0.04105 0.04106 -1.41887 D12 -0.02162 0.00024 0.00002 0.01214 0.01204 -0.00958 D13 0.00150 -0.00022 -0.00010 -0.01204 -0.01211 -0.01061 D14 3.12253 0.00058 -0.00014 0.02949 0.02933 -3.13133 D15 -2.25908 -0.00037 -0.00017 0.02034 0.01994 -2.23913 D16 0.86196 0.00043 -0.00021 0.06186 0.06138 0.92334 D17 -3.11487 -0.00073 -0.00009 -0.00852 -0.00847 -3.12334 D18 0.00617 0.00007 -0.00013 0.03300 0.03297 0.03913 D19 -0.12065 0.00030 0.00010 0.04021 0.04073 -0.07992 D20 1.75872 0.00045 0.00004 0.05786 0.05757 1.81628 D21 -2.22236 0.00029 0.00008 0.02682 0.02671 -2.19565 D22 -1.91900 0.00022 -0.00002 0.05181 0.05203 -1.86697 D23 1.19086 0.00085 -0.00004 0.04719 0.04725 1.23811 D24 0.15100 -0.00007 0.00009 -0.00376 -0.00388 0.14711 D25 0.00379 0.00000 0.00007 0.01198 0.01208 0.01586 D26 -3.12149 -0.00063 0.00010 -0.02084 -0.02097 3.14073 D27 -1.10689 -0.00030 -0.00006 0.00523 0.00508 -1.10181 D28 3.10775 0.00006 -0.00003 0.00703 0.00699 3.11474 D29 0.83143 0.00109 -0.00032 0.03807 0.03778 0.86921 D30 1.03662 0.00053 0.00006 0.00735 0.00742 1.04405 D31 -3.11943 0.00028 0.00048 0.01893 0.01934 -3.10009 D32 -1.06786 -0.00004 0.00044 0.00902 0.00945 -1.05841 D33 1.05276 0.00050 0.00038 0.01949 0.01981 1.07257 D34 -1.09116 0.00039 0.00040 0.02704 0.02740 -1.06376 D35 0.96042 0.00007 0.00036 0.01713 0.01751 0.97792 D36 3.08104 0.00061 0.00031 0.02760 0.02787 3.10890 D37 2.84381 0.00036 0.00028 0.02865 0.02877 2.87258 D38 -1.38780 0.00004 0.00024 0.01874 0.01887 -1.36893 D39 0.73282 0.00058 0.00019 0.02921 0.02923 0.76205 D40 1.03998 0.00009 0.00039 0.03146 0.03190 1.07188 D41 3.09156 -0.00024 0.00035 0.02154 0.02200 3.11356 D42 -1.07101 0.00031 0.00029 0.03202 0.03236 -1.03864 D43 -1.50607 0.00134 -0.00031 0.06694 0.06667 -1.43939 D44 -0.17890 -0.00001 0.00004 0.02748 0.02755 -0.15135 D45 -2.46866 0.00016 -0.00004 0.03231 0.03223 -2.43643 D46 1.82885 0.00083 0.00004 0.03867 0.03864 1.86748 D47 -1.77717 -0.00019 -0.00013 0.00181 0.00174 -1.77543 D48 0.35220 -0.00006 -0.00006 -0.00438 -0.00445 0.34774 D49 2.39561 -0.00044 -0.00012 -0.01341 -0.01349 2.38212 D50 0.34978 0.00019 -0.00001 -0.01327 -0.01334 0.33644 D51 2.47915 0.00032 0.00007 -0.01946 -0.01953 2.45962 D52 -1.76063 -0.00006 0.00000 -0.02850 -0.02857 -1.78919 D53 2.47826 -0.00015 -0.00001 -0.00844 -0.00841 2.46985 D54 -1.67556 -0.00001 0.00007 -0.01463 -0.01460 -1.69016 D55 0.36785 -0.00040 0.00001 -0.02366 -0.02364 0.34421 D56 -1.71499 -0.00036 0.00003 -0.00829 -0.00809 -1.72308 D57 0.41438 -0.00022 0.00010 -0.01448 -0.01428 0.40010 D58 2.45779 -0.00061 0.00004 -0.02352 -0.02331 2.43447 D59 0.68281 -0.00048 -0.00020 -0.01692 -0.01726 0.66555 D60 -1.43845 -0.00018 -0.00024 -0.01225 -0.01256 -1.45100 D61 2.81295 -0.00021 -0.00018 -0.01172 -0.01197 2.80099 D62 -1.42379 -0.00031 -0.00030 -0.01475 -0.01511 -1.43890 D63 2.73815 -0.00002 -0.00034 -0.01007 -0.01041 2.72774 D64 0.70636 -0.00005 -0.00027 -0.00955 -0.00982 0.69654 D65 2.80957 -0.00036 -0.00024 -0.01173 -0.01206 2.79750 D66 0.68831 -0.00007 -0.00028 -0.00705 -0.00736 0.68095 D67 -1.34348 -0.00010 -0.00022 -0.00653 -0.00677 -1.35024 D68 -1.09059 0.00007 0.00047 0.01547 0.01590 -1.07469 D69 0.95691 -0.00006 0.00039 0.01241 0.01280 0.96971 D70 3.07998 0.00037 0.00036 0.01782 0.01815 3.09813 D71 -3.13159 0.00010 0.00052 0.00938 0.00986 -3.12174 D72 -1.08410 -0.00004 0.00044 0.00631 0.00675 -1.07734 D73 1.03897 0.00039 0.00041 0.01173 0.01211 1.05108 D74 1.03894 0.00045 0.00044 0.02946 0.02988 1.06882 D75 3.08644 0.00032 0.00037 0.02639 0.02678 3.11322 D76 -1.07368 0.00075 0.00034 0.03181 0.03213 -1.04155 D77 2.48095 0.00026 -0.00008 0.00254 0.00245 2.48340 D78 -1.67914 0.00017 -0.00005 0.00019 0.00012 -1.67903 D79 0.36069 0.00004 -0.00009 -0.00539 -0.00548 0.35521 D80 -1.74990 -0.00008 -0.00012 0.00264 0.00252 -1.74738 D81 0.37319 -0.00017 -0.00008 0.00029 0.00019 0.37338 D82 2.41303 -0.00030 -0.00013 -0.00529 -0.00541 2.40762 D83 0.35231 0.00022 -0.00006 -0.01177 -0.01187 0.34044 D84 2.47540 0.00013 -0.00002 -0.01411 -0.01420 2.46120 D85 -1.76794 0.00000 -0.00007 -0.01969 -0.01981 -1.78775 D86 0.68388 -0.00046 -0.00025 -0.01390 -0.01423 0.66965 D87 -1.44393 -0.00014 -0.00034 -0.00338 -0.00372 -1.44765 D88 2.80893 -0.00045 -0.00025 -0.00696 -0.00721 2.80172 D89 -1.42483 -0.00022 -0.00036 -0.01066 -0.01107 -1.43590 D90 2.73054 0.00010 -0.00045 -0.00014 -0.00056 2.72998 D91 0.70022 -0.00020 -0.00036 -0.00372 -0.00405 0.69617 D92 2.81096 -0.00026 -0.00027 -0.01078 -0.01113 2.79983 D93 0.68314 0.00006 -0.00036 -0.00026 -0.00063 0.68252 D94 -1.34718 -0.00024 -0.00028 -0.00385 -0.00411 -1.35129 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.244210 0.001800 NO RMS Displacement 0.052190 0.001200 NO Predicted change in Energy=-5.575460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297195 -1.385776 0.598278 2 6 0 1.403458 -0.848291 1.669814 3 6 0 1.241888 0.475222 1.454735 4 6 0 2.026700 0.842619 0.231048 5 8 0 2.661986 -0.320250 -0.247159 6 1 0 0.983954 -1.492938 2.439528 7 1 0 -0.768653 1.663746 0.232563 8 8 0 2.225699 1.877236 -0.377861 9 8 0 2.749901 -2.484212 0.337072 10 6 0 -1.730109 1.556363 -0.342568 11 6 0 -1.447493 0.850288 -1.651804 12 1 0 -2.101984 2.587964 -0.546399 13 1 0 0.650955 1.223379 1.986608 14 1 0 -2.403027 0.786028 -2.238568 15 1 0 -0.724408 1.454588 -2.258337 16 6 0 -1.541034 -1.267537 -0.272335 17 1 0 -1.676307 -2.352758 -0.516195 18 1 0 -0.855793 -1.201751 0.613716 19 6 0 -2.872911 -0.652725 0.111631 20 1 0 -3.573085 -0.732665 -0.762764 21 1 0 -3.327258 -1.232271 0.957919 22 6 0 -2.735729 0.805895 0.511033 23 1 0 -2.419253 0.870724 1.585209 24 1 0 -3.738168 1.301321 0.437936 25 6 0 -0.893438 -0.547467 -1.443350 26 1 0 0.214735 -0.485478 -1.264801 27 1 0 -1.036031 -1.142440 -2.381869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495274 0.000000 3 C 2.304453 1.350574 0.000000 4 C 2.274592 2.306005 1.499441 0.000000 5 O 1.408254 2.353190 2.354973 1.408735 0.000000 6 H 2.264130 1.088123 2.215852 3.379280 3.377761 7 H 4.339672 3.618576 2.636014 2.913460 3.991949 8 O 3.406641 3.506786 2.508373 1.216882 2.244186 9 O 1.216443 2.503068 3.504501 3.406181 2.243164 10 C 5.075485 4.432977 3.637572 3.866791 4.777162 11 C 4.907702 4.695342 4.126019 3.951608 4.497889 12 H 6.037687 5.385868 4.432798 4.549361 5.589513 13 H 3.383083 2.226754 1.091709 2.262663 3.378868 14 H 5.903940 5.695242 5.198317 5.071950 5.553730 15 H 5.035673 5.026076 4.314207 3.760337 4.320017 16 C 3.937505 3.552146 3.710072 4.175509 4.308522 17 H 4.238611 4.065343 4.516404 4.947835 4.798359 18 H 3.158392 2.518828 2.814217 3.554526 3.727321 19 C 5.244443 4.555602 4.473004 5.124110 5.556469 20 H 6.061285 5.540468 5.436935 5.901421 6.269931 21 H 5.638029 4.799365 4.903005 5.787778 6.176976 22 C 5.490114 4.605646 4.101385 4.770793 5.565823 23 H 5.320780 4.192289 3.684752 4.647692 5.531273 24 H 6.608465 5.707423 5.149494 5.786788 6.637833 25 C 3.879581 3.880466 3.742247 3.641861 3.758130 26 H 2.935683 3.186951 3.061677 2.699004 2.655547 27 H 4.477821 4.738540 4.746080 4.488665 4.348369 6 7 8 9 10 6 H 0.000000 7 H 4.231664 0.000000 8 O 4.564831 3.063387 0.000000 9 O 2.919163 5.440285 4.450634 0.000000 10 C 4.940084 1.125479 3.968957 6.071132 0.000000 11 C 5.304870 2.161799 4.021180 5.717747 1.514104 12 H 5.923895 1.799648 4.388893 7.074480 1.115364 13 H 2.773878 2.299106 2.915144 4.568673 3.347448 14 H 6.208857 3.089993 5.106669 6.624277 2.154310 15 H 5.803132 2.500057 3.523911 5.858422 2.166094 16 C 3.712219 3.073096 4.908055 4.501532 2.831095 17 H 4.068486 4.185305 5.756530 4.509618 3.913345 18 H 2.608266 2.892049 4.467547 3.836961 3.047310 19 C 4.582627 3.131863 5.712804 5.917869 2.528313 20 H 5.621325 3.820772 6.370685 6.652646 2.968632 21 H 4.566143 3.931859 6.502974 6.235756 3.466790 22 C 4.779097 2.163988 5.153025 6.399000 1.517600 23 H 4.230671 2.276624 5.142207 6.287574 2.159015 24 H 5.840607 2.998592 6.046893 7.512355 2.169456 25 C 4.415344 2.777358 4.091878 4.493863 2.517506 26 H 3.915191 2.797913 3.226926 3.603886 2.966825 27 H 5.239185 3.844662 4.875795 4.850389 3.453119 11 12 13 14 15 11 C 0.000000 12 H 2.160971 0.000000 13 H 4.216720 3.982072 0.000000 14 H 1.123150 2.490188 5.231653 0.000000 15 H 1.120675 2.472446 4.468181 1.806966 0.000000 16 C 2.529203 3.905722 4.014013 2.970898 3.467139 17 H 3.406093 4.959117 4.946608 3.653309 4.293839 18 H 3.113447 4.154611 3.168024 3.805354 3.914344 19 C 2.720398 3.395496 4.410549 2.795396 3.830611 20 H 2.795402 3.638341 5.406262 2.419393 3.890473 21 H 3.831608 4.284678 4.786919 3.891692 4.933391 22 C 2.517813 2.166925 3.717694 2.769727 3.483622 23 H 3.379791 2.755599 3.116355 3.824750 4.241019 24 H 3.133311 2.302491 4.654983 3.035096 4.046744 25 C 1.517942 3.477934 4.157603 2.165511 2.168179 26 H 2.167267 3.915270 3.698938 3.068816 2.373386 27 H 2.161773 4.291983 5.246581 2.368164 2.618573 16 17 18 19 20 16 C 0.000000 17 H 1.120478 0.000000 18 H 1.122038 1.809630 0.000000 19 C 1.516351 2.171667 2.149949 0.000000 20 H 2.157740 2.506644 3.081949 1.123032 0.000000 21 H 2.169185 2.480753 2.495504 1.121832 1.808531 22 C 2.517952 3.486353 2.752334 1.518523 2.165846 23 H 2.965451 3.919018 2.771886 2.167518 3.068413 24 H 3.454117 4.302782 3.821564 2.161815 2.367706 25 C 1.519592 2.175219 2.158941 2.519397 2.770921 26 H 2.163176 2.761012 2.277697 3.384686 3.828933 27 H 2.172742 2.314209 3.001588 3.135521 3.037443 21 22 23 24 25 21 H 0.000000 22 C 2.168810 0.000000 23 H 2.374985 1.121702 0.000000 24 H 2.618840 1.120569 1.800330 0.000000 25 C 3.486908 3.007530 3.675805 3.879400 0.000000 26 H 4.247811 3.677835 4.110929 4.660195 1.124176 27 H 4.051169 3.879930 4.658738 4.607040 1.120332 26 27 26 H 0.000000 27 H 1.801071 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427954 0.880845 -0.017433 2 6 0 1.639013 0.765422 -1.282382 3 6 0 1.188801 -0.504151 -1.380075 4 6 0 1.670568 -1.258020 -0.176786 5 8 0 2.431088 -0.376646 0.616513 6 1 0 1.488262 1.618585 -1.940713 7 1 0 -1.190673 -1.414373 -0.703193 8 8 0 1.559140 -2.404993 0.214160 9 8 0 3.035829 1.781694 0.529094 10 6 0 -2.195250 -1.201425 -0.242562 11 6 0 -2.003852 -0.831062 1.213017 12 1 0 -2.789903 -2.142322 -0.314240 13 1 0 0.560988 -0.988835 -2.130249 14 1 0 -3.013063 -0.662849 1.676336 15 1 0 -1.524514 -1.683821 1.759779 16 6 0 -1.450212 1.470697 0.322928 17 1 0 -1.410226 2.494400 0.776693 18 1 0 -0.652360 1.417063 -0.464171 19 6 0 -2.792855 1.253011 -0.347330 20 1 0 -3.600426 1.325697 0.429680 21 1 0 -2.977139 2.065859 -1.098213 22 6 0 -2.877732 -0.099664 -1.032150 23 1 0 -2.404542 -0.034697 -2.047081 24 1 0 -3.955319 -0.361587 -1.193019 25 6 0 -1.160982 0.420008 1.381964 26 1 0 -0.072219 0.144304 1.333446 27 1 0 -1.340045 0.848152 2.401656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1842071 0.5133865 0.4478859 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.8055781806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177379286186 A.U. after 14 cycles Convg = 0.4402D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001550323 0.000242624 0.001468548 2 6 -0.001972308 0.003839163 -0.000374488 3 6 -0.000340978 -0.000568292 -0.001857734 4 6 0.001415112 0.000294119 0.002908930 5 8 0.000239621 -0.000053787 -0.003010888 6 1 -0.000143563 -0.000739674 0.001729928 7 1 -0.000013491 -0.000316040 -0.001297838 8 8 -0.000384713 -0.001241128 -0.000148556 9 8 0.000215614 -0.000244170 -0.000885064 10 6 0.002657142 -0.004282593 0.001249239 11 6 -0.001791570 -0.001581834 0.000288936 12 1 -0.001269124 0.003110991 -0.000931938 13 1 0.000867987 -0.001339622 0.001244574 14 1 0.000503826 -0.000074314 -0.000221696 15 1 0.000435366 -0.000070651 0.000103349 16 6 -0.001746784 0.004598746 -0.000053566 17 1 -0.000308303 0.000594954 0.000041567 18 1 0.000969513 -0.001371275 0.001348932 19 6 0.000422660 0.000348411 -0.001941911 20 1 -0.000026109 -0.000055604 0.000625310 21 1 0.000496214 0.000437004 -0.000462302 22 6 0.000713138 -0.002287644 -0.000362451 23 1 -0.000276086 -0.000264699 0.000350423 24 1 -0.000694173 -0.000328643 -0.000259028 25 6 -0.001233804 0.001076781 0.000877528 26 1 0.000119364 0.000196535 0.000077376 27 1 -0.000404875 0.000080642 -0.000507182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598746 RMS 0.001358890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003470806 RMS 0.000680393 Search for a local minimum. Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -3.07D-04 DEPred=-5.58D-04 R= 5.51D-01 SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D+00 7.5050D-01 Trust test= 5.51D-01 RLast= 2.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00353 0.00493 0.00537 0.00711 0.00767 Eigenvalues --- 0.00996 0.01174 0.01421 0.01821 0.02113 Eigenvalues --- 0.02340 0.02791 0.03320 0.03494 0.03845 Eigenvalues --- 0.03999 0.04225 0.04292 0.04440 0.04706 Eigenvalues --- 0.04896 0.05046 0.05186 0.05346 0.05507 Eigenvalues --- 0.06048 0.06131 0.06553 0.07920 0.08190 Eigenvalues --- 0.08309 0.08436 0.08530 0.08842 0.08974 Eigenvalues --- 0.10326 0.11888 0.12117 0.12252 0.14261 Eigenvalues --- 0.15215 0.18466 0.18645 0.19600 0.21005 Eigenvalues --- 0.22245 0.24217 0.24512 0.24845 0.25540 Eigenvalues --- 0.26211 0.27885 0.28786 0.29371 0.29801 Eigenvalues --- 0.30247 0.30588 0.30943 0.31079 0.31132 Eigenvalues --- 0.31164 0.31231 0.31340 0.31503 0.32052 Eigenvalues --- 0.32554 0.33674 0.40053 0.43399 0.44877 Eigenvalues --- 0.47908 0.57687 0.76867 0.96660 0.97732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.43599180D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74898 0.25102 Iteration 1 RMS(Cart)= 0.01115587 RMS(Int)= 0.00007272 Iteration 2 RMS(Cart)= 0.00007900 RMS(Int)= 0.00003496 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82566 0.00184 0.00170 0.00166 0.00336 2.82902 R2 2.66121 0.00047 0.00026 0.00148 0.00173 2.66294 R3 2.29874 0.00049 0.00047 -0.00030 0.00017 2.29892 R4 2.55222 -0.00255 -0.00087 -0.00263 -0.00348 2.54874 R5 2.05626 0.00172 0.00183 0.00032 0.00215 2.05840 R6 6.71258 0.00080 -0.01637 0.02338 0.00694 6.71952 R7 2.83353 -0.00041 -0.00092 0.00015 -0.00077 2.83276 R8 4.98135 0.00027 -0.00785 0.02106 0.01330 4.99464 R9 6.87402 0.00013 -0.01326 0.03652 0.02333 6.89734 R10 2.06303 -0.00086 -0.00271 0.00430 0.00147 2.06450 R11 2.66212 0.00027 0.00054 0.00090 0.00143 2.66355 R12 2.29957 -0.00104 -0.00031 -0.00035 -0.00066 2.29892 R13 2.12685 -0.00041 0.00028 -0.00087 -0.00054 2.12631 R14 2.86124 -0.00123 -0.00073 -0.00172 -0.00244 2.85880 R15 2.10773 0.00347 0.00373 0.00314 0.00687 2.11460 R16 6.32576 0.00057 -0.00693 0.03337 0.02638 6.35214 R17 2.86785 0.00033 0.00041 -0.00078 -0.00036 2.86749 R18 2.12245 -0.00031 -0.00092 0.00019 -0.00073 2.12171 R19 2.11777 0.00019 0.00067 -0.00013 0.00054 2.11830 R20 2.86850 -0.00291 -0.00205 -0.00181 -0.00386 2.86464 R21 2.11740 -0.00055 -0.00017 0.00061 0.00044 2.11784 R22 2.12034 0.00158 0.00048 0.00266 0.00314 2.12349 R23 2.86549 -0.00261 -0.00260 -0.00057 -0.00320 2.86229 R24 2.87161 -0.00129 -0.00154 0.00021 -0.00133 2.87028 R25 2.12222 -0.00047 -0.00053 -0.00034 -0.00087 2.12135 R26 2.11996 -0.00078 0.00023 -0.00150 -0.00128 2.11868 R27 2.86959 -0.00292 -0.00244 -0.00142 -0.00386 2.86573 R28 2.11971 0.00024 0.00002 0.00039 0.00040 2.12011 R29 2.11757 0.00049 0.00076 0.00001 0.00077 2.11834 R30 2.12438 0.00014 -0.00007 0.00048 0.00042 2.12480 R31 2.11712 0.00043 0.00070 -0.00011 0.00059 2.11771 A1 1.88922 0.00033 0.00061 -0.00018 0.00041 1.88963 A2 2.34746 0.00066 0.00092 0.00075 0.00167 2.34913 A3 2.04644 -0.00098 -0.00153 -0.00051 -0.00204 2.04441 A4 1.88561 -0.00009 -0.00084 0.00073 -0.00010 1.88551 A5 2.12280 0.00023 0.00094 -0.00114 -0.00021 2.12260 A6 2.27457 -0.00013 -0.00006 0.00043 0.00037 2.27493 A7 1.88332 0.00015 0.00062 -0.00007 0.00050 1.88382 A8 2.22298 -0.00012 0.01007 -0.01556 -0.00544 2.21755 A9 2.28995 -0.00082 -0.00143 -0.00393 -0.00533 2.28462 A10 1.48103 0.00041 -0.00813 0.01344 0.00519 1.48622 A11 2.10947 0.00069 0.00083 0.00407 0.00493 2.11440 A12 1.05186 0.00029 0.00039 0.00403 0.00437 1.05622 A13 1.88684 0.00124 0.00083 0.00111 0.00197 1.88881 A14 2.34939 -0.00005 0.00120 -0.00057 0.00068 2.35007 A15 2.04679 -0.00118 -0.00203 -0.00053 -0.00252 2.04427 A16 1.87965 -0.00162 -0.00119 -0.00141 -0.00264 1.87701 A17 2.57824 0.00029 -0.00687 0.02012 0.01315 2.59140 A18 1.90383 0.00003 0.00354 -0.00614 -0.00255 1.90128 A19 1.86498 -0.00001 -0.00362 0.00719 0.00351 1.86849 A20 0.30543 -0.00001 0.00107 -0.00722 -0.00611 0.29932 A21 1.90268 0.00047 0.00245 0.00015 0.00260 1.90528 A22 1.91296 -0.00018 0.00055 -0.00153 -0.00098 1.91198 A23 2.00700 0.00010 0.00124 0.00069 0.00192 2.00892 A24 1.95999 -0.00021 -0.00359 0.00040 -0.00324 1.95675 A25 2.04465 -0.00002 -0.00096 -0.00419 -0.00516 2.03949 A26 1.91690 -0.00009 0.00072 0.00024 0.00097 1.91786 A27 1.60158 0.00046 0.00180 0.00565 0.00748 1.60906 A28 1.89613 0.00070 0.00105 0.00560 0.00666 1.90278 A29 1.91449 0.00013 0.00065 -0.00172 -0.00111 1.91337 A30 1.95929 -0.00095 -0.00153 -0.00688 -0.00838 1.95091 A31 1.87238 -0.00017 0.00125 -0.00066 0.00060 1.87298 A32 1.90667 0.00019 0.00030 0.00433 0.00462 1.91128 A33 1.91277 0.00014 -0.00159 -0.00031 -0.00192 1.91085 A34 1.68525 -0.00004 -0.00295 0.00155 -0.00130 1.68395 A35 1.87799 -0.00028 -0.00169 0.00005 -0.00163 1.87635 A36 1.91959 -0.00060 -0.00101 -0.00251 -0.00350 1.91609 A37 1.92057 -0.00042 -0.00087 -0.00031 -0.00117 1.91940 A38 1.88881 0.00032 0.00186 0.00394 0.00581 1.89462 A39 1.89704 0.00059 0.00428 0.00089 0.00517 1.90222 A40 1.95770 0.00039 -0.00247 -0.00187 -0.00437 1.95333 A41 1.89822 0.00053 0.00096 0.00491 0.00587 1.90409 A42 1.91484 0.00008 0.00037 -0.00022 0.00014 1.91498 A43 1.95704 -0.00083 -0.00123 -0.00757 -0.00881 1.94823 A44 1.87348 -0.00018 0.00001 -0.00047 -0.00047 1.87301 A45 1.90655 0.00042 0.00056 0.00339 0.00396 1.91051 A46 1.91176 0.00002 -0.00061 0.00031 -0.00031 1.91146 A47 1.96809 -0.00003 -0.00218 -0.00171 -0.00391 1.96418 A48 1.89980 0.00035 0.00275 -0.00001 0.00274 1.90254 A49 1.91501 0.00021 0.00110 0.00035 0.00149 1.91650 A50 1.91015 -0.00020 0.00084 -0.00008 0.00079 1.91094 A51 1.90361 -0.00033 -0.00245 0.00049 -0.00197 1.90164 A52 1.86430 0.00000 0.00004 0.00111 0.00114 1.86545 A53 1.96775 0.00015 -0.00227 -0.00062 -0.00292 1.96483 A54 1.90799 -0.00007 0.00068 -0.00063 0.00006 1.90806 A55 1.90448 -0.00036 -0.00062 -0.00185 -0.00246 1.90202 A56 1.90057 0.00007 0.00174 -0.00125 0.00050 1.90108 A57 1.91735 0.00005 0.00049 0.00220 0.00270 1.92006 A58 1.86273 0.00016 0.00010 0.00230 0.00240 1.86512 D1 0.00864 -0.00041 -0.00007 -0.00879 -0.00887 -0.00024 D2 3.13037 0.00004 0.00203 -0.00790 -0.00588 3.12450 D3 3.13754 0.00018 0.00116 -0.00272 -0.00156 3.13598 D4 -0.02391 0.00063 0.00326 -0.00182 0.00144 -0.02247 D5 -0.01518 0.00071 0.00199 0.01135 0.01334 -0.00184 D6 3.13659 0.00023 0.00099 0.00647 0.00746 -3.13914 D7 0.00118 -0.00003 -0.00176 0.00268 0.00092 0.00210 D8 1.70054 0.00058 -0.00795 0.01387 0.00588 1.70643 D9 3.10984 0.00040 -0.00067 0.00545 0.00483 3.11466 D10 -3.11824 -0.00054 -0.00411 0.00170 -0.00242 -3.12066 D11 -1.41887 0.00007 -0.01031 0.01289 0.00255 -1.41633 D12 -0.00958 -0.00012 -0.00302 0.00448 0.00149 -0.00809 D13 -0.01061 0.00045 0.00304 0.00427 0.00731 -0.00330 D14 -3.13133 -0.00026 -0.00736 0.00358 -0.00377 -3.13509 D15 -2.23913 0.00043 -0.00501 0.01621 0.01124 -2.22789 D16 0.92334 -0.00029 -0.01541 0.01552 0.00016 0.92350 D17 -3.12334 0.00011 0.00213 0.00200 0.00408 -3.11926 D18 0.03913 -0.00060 -0.00828 0.00131 -0.00700 0.03213 D19 -0.07992 -0.00050 -0.01022 0.00403 -0.00631 -0.08623 D20 1.81628 -0.00002 -0.01445 0.01184 -0.00257 1.81371 D21 -2.19565 0.00036 -0.00670 0.00364 -0.00302 -2.19867 D22 -1.86697 -0.00029 -0.01306 0.01214 -0.00096 -1.86793 D23 1.23811 0.00017 -0.01186 0.01513 0.00328 1.24139 D24 0.14711 -0.00007 0.00098 -0.00515 -0.00407 0.14304 D25 0.01586 -0.00072 -0.00303 -0.00973 -0.01277 0.00309 D26 3.14073 -0.00014 0.00526 -0.00918 -0.00388 3.13685 D27 -1.10181 -0.00032 -0.00128 -0.00045 -0.00168 -1.10350 D28 3.11474 -0.00013 -0.00175 0.00062 -0.00112 3.11362 D29 0.86921 -0.00007 -0.00948 0.02917 0.01984 0.88905 D30 1.04405 -0.00027 -0.00186 -0.00376 -0.00564 1.03840 D31 -3.10009 0.00009 -0.00486 -0.00625 -0.01107 -3.11116 D32 -1.05841 0.00037 -0.00237 -0.00481 -0.00715 -1.06556 D33 1.07257 -0.00001 -0.00497 -0.01109 -0.01600 1.05657 D34 -1.06376 0.00000 -0.00688 -0.00198 -0.00886 -1.07262 D35 0.97792 0.00028 -0.00439 -0.00054 -0.00494 0.97299 D36 3.10890 -0.00010 -0.00700 -0.00682 -0.01379 3.09512 D37 2.87258 0.00012 -0.00722 0.00501 -0.00220 2.87038 D38 -1.36893 0.00039 -0.00474 0.00646 0.00173 -1.36721 D39 0.76205 0.00001 -0.00734 0.00018 -0.00712 0.75493 D40 1.07188 -0.00038 -0.00801 -0.00249 -0.01052 1.06137 D41 3.11356 -0.00010 -0.00552 -0.00104 -0.00659 3.10697 D42 -1.03864 -0.00048 -0.00812 -0.00733 -0.01544 -1.05409 D43 -1.43939 0.00038 -0.01674 0.03693 0.02030 -1.41910 D44 -0.15135 0.00013 -0.00692 0.00222 -0.00471 -0.15605 D45 -2.43643 0.00032 -0.00809 0.00829 0.00018 -2.43625 D46 1.86748 0.00016 -0.00970 0.00585 -0.00387 1.86362 D47 -1.77543 -0.00002 -0.00044 0.00633 0.00583 -1.76961 D48 0.34774 -0.00004 0.00112 0.00510 0.00617 0.35391 D49 2.38212 0.00027 0.00339 0.00662 0.00995 2.39207 D50 0.33644 0.00020 0.00335 -0.00105 0.00230 0.33874 D51 2.45962 0.00017 0.00490 -0.00228 0.00264 2.46226 D52 -1.78919 0.00049 0.00717 -0.00076 0.00642 -1.78277 D53 2.46985 -0.00023 0.00211 -0.00256 -0.00048 2.46937 D54 -1.69016 -0.00026 0.00367 -0.00380 -0.00014 -1.69030 D55 0.34421 0.00006 0.00593 -0.00227 0.00365 0.34786 D56 -1.72308 -0.00008 0.00203 -0.00463 -0.00261 -1.72568 D57 0.40010 -0.00011 0.00358 -0.00586 -0.00227 0.39783 D58 2.43447 0.00021 0.00585 -0.00434 0.00152 2.43599 D59 0.66555 0.00038 0.00433 0.00568 0.01002 0.67556 D60 -1.45100 0.00024 0.00315 0.00812 0.01127 -1.43973 D61 2.80099 0.00028 0.00300 0.00675 0.00975 2.81073 D62 -1.43890 -0.00002 0.00379 0.00013 0.00394 -1.43496 D63 2.72774 -0.00016 0.00261 0.00257 0.00519 2.73293 D64 0.69654 -0.00011 0.00246 0.00121 0.00367 0.70021 D65 2.79750 -0.00001 0.00303 -0.00140 0.00165 2.79915 D66 0.68095 -0.00014 0.00185 0.00104 0.00290 0.68385 D67 -1.35024 -0.00010 0.00170 -0.00033 0.00138 -1.34887 D68 -1.07469 0.00003 -0.00399 -0.00518 -0.00918 -1.08387 D69 0.96971 0.00016 -0.00321 -0.00304 -0.00626 0.96345 D70 3.09813 -0.00032 -0.00456 -0.00791 -0.01245 3.08567 D71 -3.12174 0.00051 -0.00247 -0.00613 -0.00861 -3.13035 D72 -1.07734 0.00064 -0.00170 -0.00399 -0.00569 -1.08303 D73 1.05108 0.00016 -0.00304 -0.00886 -0.01189 1.03919 D74 1.06882 -0.00067 -0.00750 -0.00869 -0.01618 1.05264 D75 3.11322 -0.00053 -0.00672 -0.00655 -0.01326 3.09996 D76 -1.04155 -0.00101 -0.00807 -0.01142 -0.01946 -1.06100 D77 2.48340 -0.00033 -0.00061 -0.00193 -0.00255 2.48084 D78 -1.67903 -0.00027 -0.00003 -0.00401 -0.00404 -1.68307 D79 0.35521 0.00000 0.00138 -0.00071 0.00067 0.35588 D80 -1.74738 -0.00055 -0.00063 -0.00152 -0.00216 -1.74954 D81 0.37338 -0.00049 -0.00005 -0.00360 -0.00364 0.36974 D82 2.40762 -0.00023 0.00136 -0.00030 0.00106 2.40868 D83 0.34044 0.00047 0.00298 0.00282 0.00579 0.34622 D84 2.46120 0.00053 0.00357 0.00074 0.00430 2.46550 D85 -1.78775 0.00080 0.00497 0.00403 0.00901 -1.77874 D86 0.66965 0.00039 0.00357 0.01033 0.01388 0.68353 D87 -1.44765 0.00010 0.00093 0.01154 0.01245 -1.43520 D88 2.80172 0.00040 0.00181 0.00998 0.01176 2.81347 D89 -1.43590 -0.00002 0.00278 0.00674 0.00953 -1.42637 D90 2.72998 -0.00031 0.00014 0.00796 0.00810 2.73808 D91 0.69617 -0.00001 0.00102 0.00639 0.00740 0.70357 D92 2.79983 -0.00006 0.00279 0.00517 0.00797 2.80780 D93 0.68252 -0.00035 0.00016 0.00638 0.00654 0.68906 D94 -1.35129 -0.00005 0.00103 0.00482 0.00585 -1.34545 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.041369 0.001800 NO RMS Displacement 0.011194 0.001200 NO Predicted change in Energy=-1.577361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305045 -1.392758 0.603339 2 6 0 1.412570 -0.846776 1.674114 3 6 0 1.254365 0.474169 1.452402 4 6 0 2.037513 0.833390 0.225723 5 8 0 2.662744 -0.334513 -0.255688 6 1 0 0.994072 -1.486679 2.449917 7 1 0 -0.771777 1.652719 0.231136 8 8 0 2.235624 1.863126 -0.391003 9 8 0 2.756872 -2.492718 0.346639 10 6 0 -1.736093 1.553875 -0.340163 11 6 0 -1.460001 0.852126 -1.651623 12 1 0 -2.106390 2.590565 -0.540937 13 1 0 0.666673 1.223882 1.987260 14 1 0 -2.415491 0.781217 -2.236949 15 1 0 -0.740595 1.459793 -2.259689 16 6 0 -1.539066 -1.256548 -0.265930 17 1 0 -1.666239 -2.343612 -0.506991 18 1 0 -0.859678 -1.185385 0.626298 19 6 0 -2.879079 -0.652222 0.099230 20 1 0 -3.569283 -0.729268 -0.782727 21 1 0 -3.341739 -1.236174 0.937046 22 6 0 -2.743469 0.801452 0.509299 23 1 0 -2.429975 0.859234 1.584974 24 1 0 -3.746902 1.295705 0.435656 25 6 0 -0.893171 -0.537416 -1.437549 26 1 0 0.213802 -0.463587 -1.254714 27 1 0 -1.028540 -1.134785 -2.375988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497052 0.000000 3 C 2.304398 1.348734 0.000000 4 C 2.273741 2.304636 1.499034 0.000000 5 O 1.409169 2.355734 2.356919 1.409492 0.000000 6 H 2.266566 1.089260 2.215337 3.379132 3.381162 7 H 4.345146 3.619535 2.643051 2.926336 3.997752 8 O 3.405042 3.505095 2.508029 1.216534 2.242846 9 O 1.216534 2.505686 3.504663 3.405157 2.242657 10 C 5.089561 4.442355 3.649917 3.883224 4.787787 11 C 4.929496 4.711525 4.140725 3.969558 4.511516 12 H 6.052849 5.394891 4.443782 4.565892 5.601971 13 H 3.383239 2.223072 1.092486 2.265988 3.382855 14 H 5.922572 5.709713 5.212813 5.088882 5.564055 15 H 5.060622 5.042934 4.327925 3.779886 4.338002 16 C 3.943522 3.555817 3.708274 4.171508 4.301797 17 H 4.231791 4.059163 4.506555 4.934369 4.779093 18 H 3.171592 2.525011 2.811715 3.553819 3.729522 19 C 5.260956 4.575627 4.492793 5.137697 5.562257 20 H 6.071995 5.555964 5.450838 5.907202 6.266718 21 H 5.658802 4.826837 4.931028 5.807360 6.187844 22 C 5.505532 4.620185 4.120586 4.789491 5.576985 23 H 5.334369 4.205184 3.706779 4.669763 5.545165 24 H 6.624350 5.722252 5.169271 5.806658 6.649747 25 C 3.889141 3.885176 3.739924 3.637924 3.752664 26 H 2.947713 3.187775 3.048054 2.683238 2.648023 27 H 4.478362 4.737646 4.738877 4.476974 4.331475 6 7 8 9 10 6 H 0.000000 7 H 4.230489 0.000000 8 O 4.564370 3.078276 0.000000 9 O 2.922902 5.445122 4.448505 0.000000 10 C 4.948062 1.125193 3.984063 6.085503 0.000000 11 C 5.321196 2.158561 4.033476 5.741346 1.512814 12 H 5.931441 1.804673 4.405080 7.090760 1.118998 13 H 2.769185 2.310196 2.919995 4.568773 3.361410 14 H 6.223760 3.090753 5.119659 6.644314 2.157864 15 H 5.819893 2.498480 3.537307 5.886218 2.164359 16 C 3.720964 3.049531 4.898600 4.512032 2.818298 17 H 4.068771 4.161197 5.738870 4.507197 3.901681 18 H 2.617776 2.866830 4.461974 3.855744 3.034089 19 C 4.606881 3.125840 5.720794 5.934019 2.523162 20 H 5.643392 3.811538 6.369528 6.663742 2.961281 21 H 4.598999 3.930486 6.517388 6.254641 3.463197 22 C 4.792782 2.165549 5.170015 6.413405 1.517410 23 H 4.239757 2.283007 5.165278 6.298606 2.161054 24 H 5.854550 3.003442 6.065967 7.527227 2.170691 25 C 4.424385 2.756073 4.080100 4.508807 2.507643 26 H 3.921713 2.767285 3.201149 3.626143 2.951042 27 H 5.244440 3.825337 4.856171 4.856544 3.445883 11 12 13 14 15 11 C 0.000000 12 H 2.161854 0.000000 13 H 4.231124 3.993679 0.000000 14 H 1.122762 2.499148 5.247820 0.000000 15 H 1.120959 2.469444 4.480248 1.807279 0.000000 16 C 2.524461 3.898431 4.011817 2.967410 3.462822 17 H 3.400803 4.953886 4.938702 3.649478 4.288899 18 H 3.114606 4.144216 3.160147 3.806083 3.916640 19 C 2.709674 3.394485 4.433597 2.779819 3.820762 20 H 2.775762 3.635905 5.425029 2.393233 3.869739 21 H 3.821406 4.284210 4.818941 3.873248 4.924764 22 C 2.513850 2.170205 3.740573 2.765837 3.480260 23 H 3.378826 2.760745 3.143888 3.822747 4.242183 24 H 3.127845 2.306876 4.678918 3.029880 4.041002 25 C 1.515900 3.472763 4.155069 2.166862 2.165187 26 H 2.165700 3.901360 3.682803 3.070424 2.370704 27 H 2.158397 4.290385 5.241659 2.369394 2.613096 16 17 18 19 20 16 C 0.000000 17 H 1.120711 0.000000 18 H 1.123701 1.810077 0.000000 19 C 1.514658 2.167784 2.154077 0.000000 20 H 2.160297 2.510720 3.087937 1.122571 0.000000 21 H 2.167302 2.473653 2.501954 1.121156 1.807305 22 C 2.507375 3.476305 2.740416 1.516481 2.166657 23 H 2.948915 3.901005 2.750520 2.166479 3.070402 24 H 3.446848 4.296786 3.811590 2.158870 2.369920 25 C 1.518889 2.173918 2.163435 2.513703 2.761734 26 H 2.163105 2.761909 2.282884 3.381518 3.821660 27 H 2.174353 2.315400 3.007458 3.127950 3.026268 21 22 23 24 25 21 H 0.000000 22 C 2.166291 0.000000 23 H 2.375260 1.121916 0.000000 24 H 2.612654 1.120976 1.801593 0.000000 25 C 3.481731 3.001065 3.667159 3.874664 0.000000 26 H 4.247655 3.668449 4.099176 4.651843 1.124397 27 H 4.041951 3.874903 4.650738 4.604576 1.120643 26 27 26 H 0.000000 27 H 1.803102 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437355 0.880181 -0.014324 2 6 0 1.647542 0.768038 -1.281125 3 6 0 1.197515 -0.499416 -1.381715 4 6 0 1.677390 -1.256374 -0.180118 5 8 0 2.430395 -0.376476 0.623269 6 1 0 1.499464 1.623232 -1.939306 7 1 0 -1.196631 -1.397269 -0.712651 8 8 0 1.562558 -2.402914 0.210029 9 8 0 3.047208 1.777897 0.535350 10 6 0 -2.204570 -1.192900 -0.256197 11 6 0 -2.019903 -0.837837 1.202719 12 1 0 -2.800007 -2.136663 -0.339390 13 1 0 0.572050 -0.978416 -2.138603 14 1 0 -3.027168 -0.664839 1.667566 15 1 0 -1.546656 -1.698613 1.742766 16 6 0 -1.448638 1.459177 0.325060 17 1 0 -1.397992 2.479526 0.785838 18 1 0 -0.656609 1.407798 -0.470398 19 6 0 -2.800688 1.257801 -0.327318 20 1 0 -3.600283 1.319232 0.458201 21 1 0 -2.992027 2.081561 -1.063388 22 6 0 -2.886971 -0.081961 -1.032518 23 1 0 -2.414954 -0.001956 -2.047159 24 1 0 -3.965891 -0.339243 -1.194769 25 6 0 -1.162940 0.400515 1.376075 26 1 0 -0.077486 0.112906 1.318297 27 1 0 -1.333656 0.821346 2.400574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1886852 0.5107445 0.4461843 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.6862807372 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177581948830 A.U. after 12 cycles Convg = 0.4543D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725187 0.000352075 0.000762282 2 6 -0.000597146 0.000579248 -0.000273878 3 6 -0.000480992 0.001525660 -0.001348838 4 6 0.000766358 -0.000288030 0.001695115 5 8 -0.000242684 -0.000058225 -0.000760573 6 1 0.000121220 -0.000381451 0.001041158 7 1 -0.000217919 0.000020862 -0.000967451 8 8 -0.000117661 -0.000253716 -0.000240135 9 8 0.000061885 0.000008854 -0.000396407 10 6 0.001023166 -0.001094769 0.001128206 11 6 -0.000584589 -0.000197848 -0.000524344 12 1 -0.000403260 0.001037809 -0.000140431 13 1 0.001141577 -0.001288306 0.000531091 14 1 0.000414203 -0.000019208 -0.000027886 15 1 0.000210008 0.000068345 -0.000156113 16 6 -0.001082245 0.001996059 -0.000626282 17 1 0.000051374 0.000389729 0.000084537 18 1 0.000150700 -0.000987303 0.000321745 19 6 0.000247208 -0.000308265 -0.000353965 20 1 0.000090452 -0.000104871 0.000370016 21 1 0.000110522 0.000049613 -0.000085983 22 6 -0.000381467 -0.000353547 0.000112516 23 1 -0.000261066 -0.000109205 0.000101576 24 1 -0.000370850 -0.000032420 -0.000109662 25 6 -0.000243019 -0.000326884 0.000096784 26 1 0.000034900 0.000024539 -0.000084078 27 1 -0.000165861 -0.000248745 -0.000148999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996059 RMS 0.000609595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001120116 RMS 0.000268570 Search for a local minimum. Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -2.03D-04 DEPred=-1.58D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 9.23D-02 DXNew= 5.0454D+00 2.7697D-01 Trust test= 1.28D+00 RLast= 9.23D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00368 0.00491 0.00535 0.00674 0.00736 Eigenvalues --- 0.00985 0.01124 0.01368 0.01819 0.01985 Eigenvalues --- 0.02228 0.02754 0.03345 0.03479 0.03907 Eigenvalues --- 0.04036 0.04191 0.04268 0.04422 0.04628 Eigenvalues --- 0.04767 0.04987 0.05110 0.05266 0.05524 Eigenvalues --- 0.05907 0.06093 0.06527 0.07863 0.08134 Eigenvalues --- 0.08267 0.08371 0.08498 0.08806 0.08952 Eigenvalues --- 0.09937 0.11847 0.12092 0.12207 0.14238 Eigenvalues --- 0.15237 0.18423 0.18722 0.19676 0.21040 Eigenvalues --- 0.22356 0.24131 0.24493 0.24826 0.25432 Eigenvalues --- 0.26295 0.27872 0.28571 0.29511 0.29896 Eigenvalues --- 0.30262 0.30871 0.30937 0.31093 0.31124 Eigenvalues --- 0.31183 0.31261 0.31375 0.31685 0.32006 Eigenvalues --- 0.32921 0.34182 0.39436 0.42667 0.43855 Eigenvalues --- 0.46009 0.57912 0.76565 0.96663 0.97740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-3.50342443D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55090 -0.45270 -0.09820 Iteration 1 RMS(Cart)= 0.01102299 RMS(Int)= 0.00009428 Iteration 2 RMS(Cart)= 0.00007329 RMS(Int)= 0.00006315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82902 0.00036 0.00119 0.00051 0.00170 2.83072 R2 2.66294 -0.00009 0.00085 -0.00039 0.00049 2.66343 R3 2.29892 0.00010 -0.00009 0.00057 0.00048 2.29939 R4 2.54874 -0.00014 -0.00157 0.00226 0.00067 2.54941 R5 2.05840 0.00092 0.00047 0.00219 0.00266 2.06106 R6 6.71952 0.00102 0.01023 0.00791 0.01808 6.73760 R7 2.83276 -0.00062 -0.00006 -0.00251 -0.00259 2.83017 R8 4.99464 0.00017 0.01040 0.00895 0.01961 5.01425 R9 6.89734 -0.00003 0.01804 0.01179 0.02975 6.92709 R10 2.06450 -0.00111 0.00187 -0.00392 -0.00228 2.06222 R11 2.66355 -0.00014 0.00057 -0.00054 0.00004 2.66359 R12 2.29892 -0.00011 -0.00024 -0.00023 -0.00047 2.29844 R13 2.12631 -0.00043 -0.00041 -0.00195 -0.00217 2.12413 R14 2.85880 0.00056 -0.00106 0.00312 0.00208 2.86088 R15 2.11460 0.00112 0.00232 0.00123 0.00356 2.11816 R16 6.35214 0.00046 0.01725 0.01661 0.03381 6.38595 R17 2.86749 0.00075 -0.00036 0.00088 0.00052 2.86801 R18 2.12171 -0.00034 -0.00004 -0.00185 -0.00190 2.11981 R19 2.11830 0.00026 0.00003 0.00128 0.00131 2.11962 R20 2.86464 -0.00023 -0.00132 0.00074 -0.00058 2.86405 R21 2.11784 -0.00040 0.00031 -0.00004 0.00027 2.11810 R22 2.12349 0.00028 0.00154 -0.00062 0.00093 2.12441 R23 2.86229 -0.00061 -0.00075 -0.00093 -0.00170 2.86058 R24 2.87028 -0.00036 -0.00013 -0.00148 -0.00160 2.86868 R25 2.12135 -0.00034 -0.00027 -0.00120 -0.00147 2.11988 R26 2.11868 -0.00014 -0.00079 0.00100 0.00020 2.11888 R27 2.86573 -0.00042 -0.00117 0.00092 -0.00025 2.86549 R28 2.12011 0.00002 0.00022 0.00025 0.00046 2.12058 R29 2.11834 0.00032 0.00012 0.00061 0.00074 2.11908 R30 2.12480 0.00002 0.00026 0.00057 0.00082 2.12562 R31 2.11771 0.00028 0.00005 0.00063 0.00068 2.11839 A1 1.88963 0.00010 -0.00001 0.00013 0.00008 1.88972 A2 2.34913 0.00035 0.00056 0.00053 0.00111 2.35024 A3 2.04441 -0.00045 -0.00053 -0.00067 -0.00119 2.04322 A4 1.88551 -0.00022 0.00027 -0.00143 -0.00123 1.88428 A5 2.12260 0.00017 -0.00048 0.00139 0.00095 2.12354 A6 2.27493 0.00006 0.00023 0.00004 0.00031 2.27524 A7 1.88382 0.00005 0.00003 0.00075 0.00084 1.88466 A8 2.21755 -0.00025 -0.00693 -0.00873 -0.01568 2.20187 A9 2.28462 -0.00052 -0.00238 -0.00781 -0.01020 2.27442 A10 1.48622 0.00036 0.00604 0.01001 0.01614 1.50237 A11 2.11440 0.00047 0.00239 0.00716 0.00948 2.12388 A12 1.05622 0.00027 0.00226 0.00389 0.00606 1.06228 A13 1.88881 0.00038 0.00076 0.00023 0.00088 1.88968 A14 2.35007 0.00006 -0.00010 0.00114 0.00105 2.35112 A15 2.04427 -0.00044 -0.00059 -0.00130 -0.00189 2.04238 A16 1.87701 -0.00031 -0.00099 0.00036 -0.00068 1.87632 A17 2.59140 0.00025 0.00993 0.00591 0.01562 2.60702 A18 1.90128 0.00006 -0.00279 -0.00353 -0.00620 1.89508 A19 1.86849 -0.00005 0.00335 0.00292 0.00616 1.87466 A20 0.29932 -0.00004 -0.00378 -0.00186 -0.00544 0.29388 A21 1.90528 0.00017 0.00048 0.00211 0.00260 1.90788 A22 1.91198 -0.00001 -0.00075 -0.00145 -0.00219 1.90979 A23 2.00892 0.00003 0.00057 -0.00009 0.00039 2.00931 A24 1.95675 -0.00011 -0.00038 0.00151 0.00106 1.95781 A25 2.03949 -0.00005 -0.00247 -0.00109 -0.00351 2.03599 A26 1.91786 -0.00006 0.00025 -0.00148 -0.00122 1.91665 A27 1.60906 0.00021 0.00342 0.00342 0.00688 1.61594 A28 1.90278 0.00015 0.00326 0.00070 0.00397 1.90675 A29 1.91337 0.00014 -0.00087 -0.00007 -0.00096 1.91241 A30 1.95091 -0.00021 -0.00402 0.00109 -0.00294 1.94797 A31 1.87298 -0.00008 -0.00016 -0.00110 -0.00126 1.87172 A32 1.91128 -0.00003 0.00242 -0.00089 0.00153 1.91281 A33 1.91085 0.00004 -0.00043 0.00018 -0.00026 1.91059 A34 1.68395 -0.00001 0.00044 -0.00131 -0.00086 1.68309 A35 1.87635 -0.00023 -0.00024 -0.00438 -0.00461 1.87174 A36 1.91609 -0.00020 -0.00153 -0.00180 -0.00332 1.91277 A37 1.91940 -0.00031 -0.00031 -0.00204 -0.00235 1.91705 A38 1.89462 0.00007 0.00247 0.00138 0.00384 1.89846 A39 1.90222 0.00032 0.00117 0.00266 0.00382 1.90604 A40 1.95333 0.00035 -0.00144 0.00392 0.00243 1.95576 A41 1.90409 -0.00005 0.00286 -0.00187 0.00099 1.90508 A42 1.91498 0.00004 -0.00007 -0.00047 -0.00053 1.91445 A43 1.94823 0.00000 -0.00437 0.00325 -0.00114 1.94709 A44 1.87301 -0.00004 -0.00026 -0.00109 -0.00136 1.87165 A45 1.91051 0.00010 0.00196 -0.00073 0.00124 1.91175 A46 1.91146 -0.00004 0.00007 0.00073 0.00080 1.91225 A47 1.96418 -0.00020 -0.00130 -0.00004 -0.00137 1.96280 A48 1.90254 0.00017 0.00043 0.00074 0.00117 1.90371 A49 1.91650 0.00019 0.00039 0.00037 0.00077 1.91727 A50 1.91094 -0.00008 0.00010 -0.00069 -0.00055 1.91039 A51 1.90164 -0.00002 -0.00013 -0.00014 -0.00028 1.90136 A52 1.86545 -0.00007 0.00062 -0.00026 0.00035 1.86579 A53 1.96483 -0.00009 -0.00072 -0.00002 -0.00078 1.96405 A54 1.90806 0.00004 -0.00023 -0.00026 -0.00048 1.90758 A55 1.90202 0.00005 -0.00111 0.00148 0.00037 1.90239 A56 1.90108 0.00006 -0.00040 -0.00003 -0.00042 1.90066 A57 1.92006 -0.00005 0.00130 -0.00153 -0.00023 1.91983 A58 1.86512 0.00001 0.00128 0.00037 0.00165 1.86677 D1 -0.00024 -0.00020 -0.00486 -0.00265 -0.00751 -0.00775 D2 3.12450 0.00017 -0.00403 -0.00195 -0.00601 3.11849 D3 3.13598 0.00001 -0.00131 -0.00536 -0.00667 3.12931 D4 -0.02247 0.00038 -0.00048 -0.00466 -0.00516 -0.02763 D5 -0.00184 0.00031 0.00657 0.00892 0.01549 0.01365 D6 -3.13914 0.00014 0.00372 0.01109 0.01481 -3.12433 D7 0.00210 0.00001 0.00119 -0.00439 -0.00321 -0.00111 D8 1.70643 0.00043 0.00635 0.00573 0.01197 1.71839 D9 3.11466 0.00031 0.00292 -0.00003 0.00288 3.11754 D10 -3.12066 -0.00040 0.00028 -0.00519 -0.00489 -3.12555 D11 -1.41633 0.00001 0.00543 0.00493 0.01028 -1.40605 D12 -0.00809 -0.00010 0.00200 -0.00083 0.00119 -0.00690 D13 -0.00330 0.00018 0.00284 0.01005 0.01292 0.00962 D14 -3.13509 -0.00013 0.00080 0.00087 0.00173 -3.13336 D15 -2.22789 0.00031 0.00815 0.01577 0.02382 -2.20408 D16 0.92350 0.00000 0.00611 0.00660 0.01263 0.93613 D17 -3.11926 -0.00007 0.00142 0.00649 0.00784 -3.11141 D18 0.03213 -0.00038 -0.00062 -0.00269 -0.00335 0.02879 D19 -0.08623 -0.00024 0.00052 -0.00460 -0.00401 -0.09024 D20 1.81371 0.00006 0.00423 0.00257 0.00654 1.82025 D21 -2.19867 0.00022 0.00096 0.00141 0.00237 -2.19630 D22 -1.86793 -0.00004 0.00458 0.00555 0.01019 -1.85775 D23 1.24139 0.00028 0.00645 0.01026 0.01681 1.25821 D24 0.14304 -0.00008 -0.00263 -0.00177 -0.00434 0.13869 D25 0.00309 -0.00031 -0.00585 -0.01152 -0.01739 -0.01431 D26 3.13685 -0.00006 -0.00420 -0.00417 -0.00845 3.12840 D27 -1.10350 -0.00018 -0.00043 -0.00785 -0.00830 -1.11180 D28 3.11362 -0.00017 0.00007 -0.00587 -0.00580 3.10782 D29 0.88905 -0.00022 0.01464 0.00583 0.02077 0.90982 D30 1.03840 -0.00017 -0.00238 -0.00690 -0.00929 1.02911 D31 -3.11116 0.00003 -0.00420 0.00269 -0.00146 -3.11262 D32 -1.06556 0.00010 -0.00301 0.00173 -0.00124 -1.06679 D33 1.05657 0.00010 -0.00687 0.00264 -0.00416 1.05241 D34 -1.07262 0.00000 -0.00219 0.00337 0.00118 -1.07144 D35 0.97299 0.00007 -0.00100 0.00241 0.00141 0.97439 D36 3.09512 0.00008 -0.00486 0.00331 -0.00152 3.09360 D37 2.87038 0.00006 0.00161 0.00649 0.00807 2.87845 D38 -1.36721 0.00012 0.00280 0.00553 0.00830 -1.35891 D39 0.75493 0.00013 -0.00105 0.00643 0.00537 0.76030 D40 1.06137 -0.00015 -0.00266 0.00147 -0.00120 1.06017 D41 3.10697 -0.00008 -0.00147 0.00051 -0.00097 3.10600 D42 -1.05409 -0.00008 -0.00533 0.00142 -0.00390 -1.05798 D43 -1.41910 0.00009 0.01773 0.00896 0.02693 -1.39217 D44 -0.15605 0.00013 0.00011 -0.00667 -0.00656 -0.16261 D45 -2.43625 0.00017 0.00326 -0.00319 0.00005 -2.43620 D46 1.86362 0.00013 0.00166 -0.00314 -0.00153 1.86209 D47 -1.76961 0.00005 0.00338 0.00872 0.01198 -1.75763 D48 0.35391 -0.00006 0.00296 0.00834 0.01119 0.36510 D49 2.39207 0.00007 0.00416 0.00867 0.01272 2.40480 D50 0.33874 0.00017 -0.00004 0.00668 0.00663 0.34537 D51 2.46226 0.00006 -0.00047 0.00630 0.00584 2.46810 D52 -1.78277 0.00019 0.00073 0.00663 0.00737 -1.77540 D53 2.46937 0.00004 -0.00109 0.00481 0.00369 2.47306 D54 -1.69030 -0.00007 -0.00151 0.00443 0.00291 -1.68739 D55 0.34786 0.00006 -0.00031 0.00475 0.00444 0.35230 D56 -1.72568 0.00006 -0.00223 0.00475 0.00257 -1.72311 D57 0.39783 -0.00005 -0.00265 0.00436 0.00179 0.39962 D58 2.43599 0.00008 -0.00145 0.00469 0.00332 2.43931 D59 0.67556 -0.00003 0.00382 -0.00584 -0.00203 0.67353 D60 -1.43973 -0.00007 0.00497 -0.00562 -0.00065 -1.44038 D61 2.81073 -0.00012 0.00419 -0.00675 -0.00257 2.80816 D62 -1.43496 -0.00006 0.00069 -0.00683 -0.00614 -1.44110 D63 2.73293 -0.00010 0.00184 -0.00660 -0.00476 2.72817 D64 0.70021 -0.00015 0.00106 -0.00774 -0.00668 0.69353 D65 2.79915 0.00003 -0.00028 -0.00508 -0.00535 2.79379 D66 0.68385 -0.00001 0.00087 -0.00486 -0.00397 0.67988 D67 -1.34887 -0.00006 0.00009 -0.00599 -0.00589 -1.35476 D68 -1.08387 0.00002 -0.00350 0.00691 0.00340 -1.08047 D69 0.96345 -0.00004 -0.00219 0.00423 0.00203 0.96548 D70 3.08567 -0.00007 -0.00508 0.00699 0.00192 3.08759 D71 -3.13035 0.00037 -0.00378 0.01238 0.00860 -3.12175 D72 -1.08303 0.00031 -0.00247 0.00970 0.00723 -1.07580 D73 1.03919 0.00028 -0.00536 0.01246 0.00712 1.04631 D74 1.05264 -0.00029 -0.00598 0.00570 -0.00028 1.05236 D75 3.09996 -0.00035 -0.00468 0.00303 -0.00165 3.09831 D76 -1.06100 -0.00038 -0.00756 0.00579 -0.00176 -1.06276 D77 2.48084 -0.00005 -0.00117 0.00057 -0.00060 2.48024 D78 -1.68307 -0.00002 -0.00221 0.00021 -0.00201 -1.68507 D79 0.35588 -0.00001 -0.00017 -0.00022 -0.00039 0.35549 D80 -1.74954 -0.00032 -0.00094 -0.00434 -0.00529 -1.75482 D81 0.36974 -0.00029 -0.00199 -0.00470 -0.00669 0.36304 D82 2.40868 -0.00028 0.00005 -0.00513 -0.00508 2.40361 D83 0.34622 0.00019 0.00202 0.00162 0.00363 0.34986 D84 2.46550 0.00023 0.00097 0.00126 0.00223 2.46773 D85 -1.77874 0.00023 0.00302 0.00083 0.00385 -1.77490 D86 0.68353 -0.00012 0.00625 -0.01120 -0.00498 0.67856 D87 -1.43520 -0.00015 0.00649 -0.01164 -0.00516 -1.44037 D88 2.81347 -0.00002 0.00577 -0.01086 -0.00511 2.80836 D89 -1.42637 -0.00012 0.00416 -0.01047 -0.00631 -1.43268 D90 2.73808 -0.00015 0.00441 -0.01091 -0.00650 2.73158 D91 0.70357 -0.00002 0.00368 -0.01013 -0.00645 0.69712 D92 2.80780 -0.00010 0.00330 -0.00915 -0.00585 2.80194 D93 0.68906 -0.00013 0.00354 -0.00958 -0.00604 0.68302 D94 -1.34545 0.00000 0.00282 -0.00880 -0.00599 -1.35144 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.080952 0.001800 NO RMS Displacement 0.011051 0.001200 NO Predicted change in Energy=-7.562414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310052 -1.396258 0.612400 2 6 0 1.415917 -0.840217 1.677859 3 6 0 1.270221 0.481597 1.450656 4 6 0 2.065528 0.831505 0.230803 5 8 0 2.672577 -0.344837 -0.253382 6 1 0 0.988509 -1.474592 2.455319 7 1 0 -0.777207 1.643320 0.226273 8 8 0 2.278462 1.857584 -0.386584 9 8 0 2.759834 -2.498995 0.362925 10 6 0 -1.744655 1.552026 -0.338687 11 6 0 -1.470833 0.855730 -1.654790 12 1 0 -2.116623 2.590657 -0.536819 13 1 0 0.685141 1.230028 1.987702 14 1 0 -2.424334 0.785758 -2.241543 15 1 0 -0.751645 1.466985 -2.260794 16 6 0 -1.541361 -1.252323 -0.270634 17 1 0 -1.667432 -2.339150 -0.513991 18 1 0 -0.859017 -1.187323 0.620425 19 6 0 -2.882796 -0.655841 0.098444 20 1 0 -3.575638 -0.736309 -0.780141 21 1 0 -3.339765 -1.243572 0.936885 22 6 0 -2.752082 0.797828 0.509634 23 1 0 -2.440922 0.855219 1.586264 24 1 0 -3.757212 1.289230 0.434125 25 6 0 -0.900813 -0.532635 -1.443749 26 1 0 0.206858 -0.456234 -1.263539 27 1 0 -1.038974 -1.130368 -2.381982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497953 0.000000 3 C 2.304401 1.349089 0.000000 4 C 2.273398 2.304478 1.497662 0.000000 5 O 1.409428 2.356753 2.356553 1.409512 0.000000 6 H 2.269133 1.090667 2.217067 3.380314 3.383710 7 H 4.349632 3.617298 2.653427 2.956384 4.010467 8 O 3.403888 3.504859 2.507058 1.216283 2.241367 9 O 1.216786 2.507331 3.505144 3.404665 2.242285 10 C 5.102704 4.447302 3.665657 3.919306 4.808046 11 C 4.950423 4.723993 4.158984 4.007730 4.535764 12 H 6.067260 5.399493 4.457454 4.601548 5.624402 13 H 3.380706 2.217194 1.091277 2.269578 3.384163 14 H 5.943113 5.723026 5.232073 5.125763 5.586550 15 H 5.082066 5.053166 4.339792 3.814231 4.363222 16 C 3.953967 3.565383 3.724824 4.195645 4.310581 17 H 4.240068 4.069158 4.521754 4.954065 4.783397 18 H 3.175960 2.532583 2.829882 3.574974 3.734365 19 C 5.270488 4.583392 4.513291 5.168717 5.575184 20 H 6.084082 5.564906 5.471937 5.941616 6.282588 21 H 5.661187 4.829933 4.948953 5.832812 6.194572 22 C 5.518132 4.628191 4.142999 4.825790 5.595963 23 H 5.346898 4.214036 3.732367 4.705947 5.565277 24 H 6.637419 5.730854 5.192368 5.844241 6.669710 25 C 3.909379 3.899523 3.757610 3.669357 3.771122 26 H 2.970895 3.203293 3.062209 2.710348 2.666946 27 H 4.500333 4.753207 4.756041 4.507052 4.350127 6 7 8 9 10 6 H 0.000000 7 H 4.219925 0.000000 8 O 4.565499 3.123878 0.000000 9 O 2.926620 5.448679 4.446713 0.000000 10 C 4.943386 1.124042 4.034988 6.098643 0.000000 11 C 5.326515 2.154023 4.082801 5.764017 1.513913 12 H 5.926295 1.809362 4.458333 7.105908 1.120880 13 H 2.761461 2.326350 2.927411 4.566165 3.379301 14 H 6.230344 3.088456 5.167782 6.666967 2.161016 15 H 5.824323 2.493442 3.584240 5.911293 2.165132 16 C 3.725650 3.035720 4.927069 4.522817 2.812531 17 H 4.076553 4.147356 5.761847 4.516107 3.895888 18 H 2.619678 2.859124 4.486569 3.857833 3.034515 19 C 4.605672 3.120255 5.761175 5.941922 2.522127 20 H 5.643111 3.808769 6.415110 6.674719 2.963757 21 H 4.592708 3.925025 6.552344 6.253849 3.462200 22 C 4.789739 2.166860 5.218492 6.424312 1.517687 23 H 4.236068 2.288805 5.212432 6.308342 2.162352 24 H 5.851992 3.008158 6.117675 7.538409 2.171794 25 C 4.433909 2.745730 4.115645 4.531112 2.505801 26 H 3.934201 2.756093 3.227126 3.651842 2.949043 27 H 5.256297 3.816393 4.890280 4.882478 3.445036 11 12 13 14 15 11 C 0.000000 12 H 2.162609 0.000000 13 H 4.249244 4.009289 0.000000 14 H 1.121758 2.501686 5.268085 0.000000 15 H 1.121653 2.469392 4.491127 1.806192 0.000000 16 C 2.522846 3.894904 4.027340 2.969494 3.461073 17 H 3.398137 4.950281 4.952989 3.649984 4.286800 18 H 3.118492 4.146555 3.177650 3.812365 3.918968 19 C 2.711516 3.395634 4.456004 2.786384 3.822853 20 H 2.780252 3.640965 5.448089 2.403723 3.875793 21 H 3.823187 4.285929 4.839709 3.880541 4.926524 22 C 2.515886 2.170969 3.766428 2.770657 3.482067 23 H 3.383121 2.761231 3.173941 3.828474 4.245913 24 H 3.127143 2.308241 4.706549 3.031377 4.040745 25 C 1.515592 3.472127 4.170982 2.166968 2.165247 26 H 2.165403 3.900029 3.693617 3.069561 2.368969 27 H 2.158679 4.290918 5.257202 2.368646 2.616006 16 17 18 19 20 16 C 0.000000 17 H 1.120852 0.000000 18 H 1.124191 1.807523 0.000000 19 C 1.513756 2.164651 2.156529 0.000000 20 H 2.159664 2.506229 3.089503 1.121792 0.000000 21 H 2.166203 2.470229 2.501483 1.121263 1.805860 22 C 2.505550 3.473457 2.745322 1.516350 2.166873 23 H 2.949410 3.900430 2.758124 2.166141 3.069269 24 H 3.444731 4.293163 3.816747 2.158839 2.368590 25 C 1.518042 2.171555 2.165913 2.514318 2.763430 26 H 2.162380 2.760463 2.284711 3.382425 3.823530 27 H 2.173719 2.312035 3.008335 3.126878 3.025862 21 22 23 24 25 21 H 0.000000 22 C 2.166848 0.000000 23 H 2.373718 1.122162 0.000000 24 H 2.615744 1.121367 1.802335 0.000000 25 C 3.481571 3.002171 3.671383 3.873579 0.000000 26 H 4.247387 3.670441 4.105122 4.652156 1.124832 27 H 4.039967 3.874806 4.653492 4.601492 1.121006 26 27 26 H 0.000000 27 H 1.804845 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.436791 0.891589 -0.014371 2 6 0 1.645215 0.769350 -1.280202 3 6 0 1.210358 -0.504012 -1.377610 4 6 0 1.705110 -1.254488 -0.179696 5 8 0 2.437457 -0.362301 0.629250 6 1 0 1.486256 1.622501 -1.940822 7 1 0 -1.200020 -1.390535 -0.710655 8 8 0 1.608091 -2.402170 0.211145 9 8 0 3.042586 1.794582 0.531692 10 6 0 -2.212850 -1.195559 -0.263853 11 6 0 -2.036016 -0.848570 1.199110 12 1 0 -2.806704 -2.141976 -0.353313 13 1 0 0.590938 -0.982329 -2.138149 14 1 0 -3.043174 -0.681331 1.663871 15 1 0 -1.561613 -1.711957 1.735402 16 6 0 -1.462502 1.449247 0.329702 17 1 0 -1.415281 2.467862 0.795001 18 1 0 -0.665003 1.407013 -0.461510 19 6 0 -2.811903 1.253558 -0.327775 20 1 0 -3.614448 1.315349 0.453584 21 1 0 -2.998145 2.080698 -1.061521 22 6 0 -2.897215 -0.083665 -1.037616 23 1 0 -2.425607 0.001030 -2.052337 24 1 0 -3.976424 -0.341257 -1.200154 25 6 0 -1.180933 0.389672 1.379688 26 1 0 -0.094741 0.102475 1.325354 27 1 0 -1.357448 0.808836 2.404285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1862636 0.5065612 0.4427835 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.0363094505 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177682116394 A.U. after 12 cycles Convg = 0.8346D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429098 -0.000081757 0.000621525 2 6 -0.000133634 -0.000160097 -0.000553333 3 6 -0.000040749 0.000077237 0.000078867 4 6 -0.000413734 -0.000552453 0.000410501 5 8 0.000188521 -0.000230736 0.000288760 6 1 0.000444019 0.000180102 0.000174238 7 1 -0.000088208 0.000507633 -0.000186834 8 8 0.000182247 0.000574785 -0.000314393 9 8 -0.000297322 0.000467702 -0.000148718 10 6 -0.000030564 -0.000544121 -0.000304797 11 6 -0.000031027 0.000397786 -0.000096425 12 1 0.000281235 0.000004311 0.000372306 13 1 0.000794395 -0.000091103 0.000288872 14 1 -0.000118743 -0.000042611 0.000004340 15 1 -0.000044387 -0.000098370 0.000060748 16 6 -0.000746550 0.000318717 -0.000430599 17 1 0.000089450 0.000090756 0.000009098 18 1 -0.000091940 -0.000424124 0.000007543 19 6 0.000299838 -0.000003707 0.000334785 20 1 -0.000112266 -0.000022608 -0.000090353 21 1 0.000100532 0.000126977 -0.000006182 22 6 -0.000358218 -0.000122436 -0.000007618 23 1 -0.000249489 0.000026077 -0.000135837 24 1 -0.000056710 -0.000043209 -0.000089174 25 6 0.000240085 -0.000165896 -0.000063553 26 1 -0.000224283 -0.000078940 -0.000266431 27 1 -0.000011594 -0.000109915 0.000042666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794395 RMS 0.000281246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935256 RMS 0.000156695 Search for a local minimum. Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -1.00D-04 DEPred=-7.56D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 9.94D-02 DXNew= 5.0454D+00 2.9827D-01 Trust test= 1.32D+00 RLast= 9.94D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 ITU= 0 1 0 Eigenvalues --- 0.00332 0.00484 0.00533 0.00565 0.00767 Eigenvalues --- 0.00936 0.01032 0.01274 0.01771 0.01857 Eigenvalues --- 0.02224 0.02916 0.03376 0.03425 0.03889 Eigenvalues --- 0.04029 0.04130 0.04285 0.04455 0.04582 Eigenvalues --- 0.04758 0.05076 0.05224 0.05483 0.05521 Eigenvalues --- 0.05882 0.06276 0.06580 0.07845 0.08133 Eigenvalues --- 0.08255 0.08371 0.08496 0.08836 0.08964 Eigenvalues --- 0.09748 0.11840 0.12181 0.12251 0.14141 Eigenvalues --- 0.15436 0.18385 0.18738 0.20095 0.21275 Eigenvalues --- 0.22558 0.24051 0.24655 0.24842 0.25629 Eigenvalues --- 0.26347 0.27863 0.29064 0.29517 0.29922 Eigenvalues --- 0.30356 0.30911 0.30964 0.31096 0.31159 Eigenvalues --- 0.31186 0.31345 0.31494 0.31671 0.32077 Eigenvalues --- 0.32829 0.33844 0.39688 0.43470 0.43816 Eigenvalues --- 0.46222 0.57843 0.76369 0.96853 0.98569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.50143111D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16310 0.22311 -0.21851 -0.16769 Iteration 1 RMS(Cart)= 0.01360052 RMS(Int)= 0.00014776 Iteration 2 RMS(Cart)= 0.00008958 RMS(Int)= 0.00012950 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012950 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83072 -0.00041 0.00044 -0.00086 -0.00040 2.83032 R2 2.66343 -0.00025 0.00057 0.00020 0.00083 2.66426 R3 2.29939 -0.00050 -0.00017 -0.00032 -0.00049 2.29890 R4 2.54941 -0.00015 -0.00065 0.00034 -0.00034 2.54907 R5 2.06106 -0.00015 0.00004 0.00031 0.00035 2.06141 R6 6.73760 0.00094 0.01656 0.00971 0.02609 6.76368 R7 2.83017 -0.00023 -0.00010 -0.00052 -0.00066 2.82951 R8 5.01425 0.00006 0.01358 0.00800 0.02211 5.03636 R9 6.92709 0.00006 0.02272 0.01230 0.03486 6.96195 R10 2.06222 -0.00030 0.00201 -0.00288 -0.00142 2.06080 R11 2.66359 0.00003 0.00019 -0.00029 -0.00008 2.66351 R12 2.29844 0.00068 -0.00012 0.00055 0.00043 2.29887 R13 2.12413 -0.00002 -0.00075 -0.00025 -0.00065 2.12348 R14 2.86088 0.00012 -0.00011 0.00001 -0.00006 2.86082 R15 2.11816 -0.00016 0.00074 -0.00059 0.00015 2.11831 R16 6.38595 0.00032 0.02034 0.01987 0.04021 6.42616 R17 2.86801 0.00025 -0.00033 -0.00002 -0.00032 2.86769 R18 2.11981 0.00010 0.00002 -0.00046 -0.00044 2.11938 R19 2.11962 -0.00011 -0.00002 -0.00008 -0.00011 2.11951 R20 2.86405 0.00026 -0.00021 0.00062 0.00040 2.86445 R21 2.11810 -0.00010 0.00033 -0.00024 0.00008 2.11819 R22 2.12441 -0.00007 0.00104 -0.00086 0.00019 2.12460 R23 2.86058 -0.00001 0.00022 -0.00005 0.00010 2.86068 R24 2.86868 0.00006 0.00026 -0.00087 -0.00061 2.86807 R25 2.11988 0.00014 -0.00023 -0.00001 -0.00024 2.11964 R26 2.11888 -0.00011 -0.00061 -0.00003 -0.00064 2.11824 R27 2.86549 -0.00018 0.00010 -0.00041 -0.00029 2.86520 R28 2.12058 -0.00020 0.00022 -0.00073 -0.00051 2.12007 R29 2.11908 0.00004 -0.00009 0.00025 0.00016 2.11924 R30 2.12562 -0.00027 0.00034 -0.00059 -0.00025 2.12538 R31 2.11839 0.00002 -0.00013 0.00025 0.00012 2.11852 A1 1.88972 0.00002 -0.00024 -0.00016 -0.00042 1.88930 A2 2.35024 0.00017 0.00021 0.00155 0.00176 2.35200 A3 2.04322 -0.00018 0.00004 -0.00137 -0.00134 2.04188 A4 1.88428 0.00008 0.00032 0.00003 0.00025 1.88453 A5 2.12354 -0.00003 -0.00055 -0.00110 -0.00161 2.12193 A6 2.27524 -0.00004 0.00023 0.00117 0.00144 2.27668 A7 1.88466 -0.00001 -0.00008 0.00015 0.00019 1.88485 A8 2.20187 -0.00020 -0.01138 -0.00806 -0.01939 2.18248 A9 2.27442 -0.00001 -0.00277 0.00080 -0.00191 2.27251 A10 1.50237 0.00013 0.01007 0.00565 0.01596 1.51833 A11 2.12388 0.00002 0.00289 -0.00086 0.00183 2.12571 A12 1.06228 0.00012 0.00242 0.00422 0.00651 1.06879 A13 1.88968 -0.00009 0.00035 -0.00024 0.00000 1.88969 A14 2.35112 0.00006 -0.00037 0.00016 -0.00018 2.35094 A15 2.04238 0.00002 0.00008 0.00008 0.00018 2.04256 A16 1.87632 0.00000 -0.00033 0.00029 -0.00006 1.87627 A17 2.60702 0.00003 0.01222 0.00591 0.01765 2.62466 A18 1.89508 0.00027 -0.00436 0.00209 -0.00205 1.89303 A19 1.87466 -0.00022 0.00478 -0.00239 0.00215 1.87681 A20 0.29388 -0.00002 -0.00396 -0.00411 -0.00764 0.28624 A21 1.90788 0.00010 -0.00020 0.00204 0.00193 1.90982 A22 1.90979 0.00008 -0.00110 0.00167 0.00058 1.91037 A23 2.00931 0.00021 -0.00002 0.00305 0.00290 2.01221 A24 1.95781 -0.00025 0.00132 -0.00250 -0.00132 1.95649 A25 2.03599 -0.00022 -0.00192 -0.00704 -0.00887 2.02711 A26 1.91665 0.00002 -0.00030 -0.00088 -0.00115 1.91549 A27 1.61594 0.00012 0.00281 0.00582 0.00870 1.62464 A28 1.90675 -0.00016 0.00252 -0.00032 0.00220 1.90895 A29 1.91241 0.00003 -0.00102 0.00105 -0.00003 1.91238 A30 1.94797 0.00023 -0.00270 -0.00025 -0.00288 1.94509 A31 1.87172 0.00006 -0.00081 0.00056 -0.00023 1.87149 A32 1.91281 -0.00007 0.00183 -0.00044 0.00133 1.91414 A33 1.91059 -0.00010 0.00028 -0.00056 -0.00027 1.91031 A34 1.68309 -0.00007 0.00133 -0.00292 -0.00158 1.68151 A35 1.87174 -0.00015 -0.00026 -0.00174 -0.00200 1.86975 A36 1.91277 0.00004 -0.00122 0.00048 -0.00073 1.91204 A37 1.91705 -0.00004 -0.00026 -0.00105 -0.00130 1.91575 A38 1.89846 0.00009 0.00163 0.00058 0.00221 1.90067 A39 1.90604 0.00020 -0.00024 0.00274 0.00249 1.90853 A40 1.95576 -0.00013 0.00036 -0.00102 -0.00069 1.95507 A41 1.90508 -0.00015 0.00179 -0.00085 0.00091 1.90599 A42 1.91445 -0.00002 -0.00028 0.00065 0.00038 1.91483 A43 1.94709 0.00034 -0.00277 0.00176 -0.00097 1.94612 A44 1.87165 0.00007 -0.00041 0.00005 -0.00035 1.87130 A45 1.91175 -0.00011 0.00136 -0.00049 0.00086 1.91261 A46 1.91225 -0.00014 0.00042 -0.00120 -0.00079 1.91146 A47 1.96280 -0.00003 -0.00028 -0.00104 -0.00131 1.96149 A48 1.90371 0.00005 -0.00059 0.00154 0.00092 1.90463 A49 1.91727 0.00005 -0.00004 0.00045 0.00042 1.91769 A50 1.91039 -0.00003 -0.00035 0.00036 0.00007 1.91046 A51 1.90136 -0.00001 0.00083 -0.00082 -0.00005 1.90131 A52 1.86579 -0.00003 0.00047 -0.00046 0.00001 1.86580 A53 1.96405 -0.00011 0.00026 -0.00129 -0.00109 1.96297 A54 1.90758 0.00001 -0.00051 0.00053 0.00005 1.90763 A55 1.90239 0.00011 -0.00047 0.00058 0.00012 1.90251 A56 1.90066 0.00011 -0.00104 0.00158 0.00058 1.90124 A57 1.91983 -0.00005 0.00068 -0.00105 -0.00038 1.91945 A58 1.86677 -0.00008 0.00113 -0.00030 0.00082 1.86759 D1 -0.00775 -0.00012 -0.00461 0.00088 -0.00371 -0.01146 D2 3.11849 0.00018 -0.00461 0.00695 0.00231 3.12079 D3 3.12931 0.00000 -0.00246 0.00748 0.00506 3.13437 D4 -0.02763 0.00031 -0.00246 0.01355 0.01107 -0.01656 D5 0.01365 0.00001 0.00635 -0.00357 0.00279 0.01644 D6 -3.12433 -0.00009 0.00463 -0.00886 -0.00420 -3.12853 D7 -0.00111 0.00018 0.00101 0.00204 0.00300 0.00189 D8 1.71839 0.00025 0.00954 0.00605 0.01546 1.73386 D9 3.11754 0.00027 0.00278 0.00668 0.00946 3.12700 D10 -3.12555 -0.00017 0.00102 -0.00471 -0.00370 -3.12925 D11 -1.40605 -0.00009 0.00955 -0.00070 0.00877 -1.39728 D12 -0.00690 -0.00007 0.00279 -0.00007 0.00276 -0.00413 D13 0.00962 -0.00018 0.00290 -0.00432 -0.00135 0.00828 D14 -3.13336 0.00000 0.00375 -0.00335 0.00052 -3.13284 D15 -2.20408 -0.00001 0.01157 0.00223 0.01353 -2.19055 D16 0.93613 0.00016 0.01241 0.00320 0.01539 0.95151 D17 -3.11141 -0.00026 0.00144 -0.00850 -0.00709 -3.11851 D18 0.02879 -0.00009 0.00228 -0.00753 -0.00523 0.02356 D19 -0.09024 0.00007 0.00374 -0.00182 0.00205 -0.08818 D20 1.82025 0.00012 0.00973 0.00112 0.01036 1.83061 D21 -2.19630 -0.00002 0.00370 -0.00675 -0.00304 -2.19934 D22 -1.85775 0.00016 0.01002 0.00548 0.01553 -1.84222 D23 1.25821 0.00027 0.01193 0.01069 0.02273 1.28093 D24 0.13869 -0.00002 -0.00293 -0.00257 -0.00539 0.13331 D25 -0.01431 0.00010 -0.00574 0.00478 -0.00101 -0.01532 D26 3.12840 -0.00004 -0.00639 0.00401 -0.00250 3.12590 D27 -1.11180 0.00004 -0.00115 -0.00045 -0.00167 -1.11347 D28 3.10782 -0.00008 -0.00021 -0.00223 -0.00244 3.10538 D29 0.90982 -0.00010 0.01739 0.00845 0.02647 0.93629 D30 1.02911 -0.00004 -0.00245 -0.00094 -0.00338 1.02573 D31 -3.11262 0.00005 -0.00127 -0.00503 -0.00614 -3.11876 D32 -1.06679 0.00005 -0.00138 -0.00393 -0.00516 -1.07196 D33 1.05241 0.00009 -0.00353 -0.00409 -0.00742 1.04499 D34 -1.07144 -0.00002 0.00137 -0.00578 -0.00440 -1.07584 D35 0.97439 -0.00002 0.00126 -0.00468 -0.00343 0.97097 D36 3.09360 0.00002 -0.00090 -0.00484 -0.00569 3.08791 D37 2.87845 0.00002 0.00529 -0.00008 0.00515 2.88360 D38 -1.35891 0.00002 0.00518 0.00102 0.00613 -1.35278 D39 0.76030 0.00006 0.00303 0.00086 0.00387 0.76417 D40 1.06017 -0.00010 0.00109 -0.00741 -0.00634 1.05382 D41 3.10600 -0.00010 0.00099 -0.00631 -0.00537 3.10063 D42 -1.05798 -0.00006 -0.00117 -0.00647 -0.00763 -1.06561 D43 -1.39217 -0.00009 0.02341 0.00414 0.02808 -1.36409 D44 -0.16261 0.00012 0.00173 -0.00594 -0.00422 -0.16683 D45 -2.43620 0.00000 0.00548 -0.00438 0.00104 -2.43516 D46 1.86209 -0.00004 0.00474 -0.00477 -0.00012 1.86197 D47 -1.75763 -0.00006 0.00450 0.00472 0.00894 -1.74869 D48 0.36510 -0.00008 0.00346 0.00556 0.00880 0.37391 D49 2.40480 -0.00007 0.00366 0.00615 0.00959 2.41439 D50 0.34537 0.00018 -0.00027 0.00712 0.00682 0.35219 D51 2.46810 0.00016 -0.00130 0.00796 0.00668 2.47478 D52 -1.77540 0.00018 -0.00111 0.00855 0.00747 -1.76792 D53 2.47306 0.00013 -0.00099 0.00692 0.00586 2.47892 D54 -1.68739 0.00011 -0.00203 0.00777 0.00572 -1.68167 D55 0.35230 0.00013 -0.00183 0.00836 0.00651 0.35881 D56 -1.72311 -0.00004 -0.00194 0.00156 -0.00032 -1.72343 D57 0.39962 -0.00007 -0.00298 0.00240 -0.00045 0.39916 D58 2.43931 -0.00005 -0.00278 0.00299 0.00034 2.43965 D59 0.67353 -0.00007 0.00064 0.00164 0.00231 0.67584 D60 -1.44038 -0.00015 0.00214 0.00011 0.00226 -1.43813 D61 2.80816 -0.00013 0.00134 -0.00015 0.00118 2.80934 D62 -1.44110 0.00002 -0.00201 0.00251 0.00053 -1.44057 D63 2.72817 -0.00006 -0.00052 0.00099 0.00048 2.72865 D64 0.69353 -0.00003 -0.00132 0.00072 -0.00060 0.69293 D65 2.79379 0.00005 -0.00226 0.00241 0.00019 2.79399 D66 0.67988 -0.00004 -0.00076 0.00089 0.00014 0.68002 D67 -1.35476 -0.00001 -0.00157 0.00062 -0.00093 -1.35570 D68 -1.08047 0.00003 -0.00032 0.00088 0.00055 -1.07992 D69 0.96548 0.00002 0.00006 0.00083 0.00087 0.96635 D70 3.08759 0.00006 -0.00145 0.00093 -0.00051 3.08709 D71 -3.12175 0.00014 -0.00027 0.00237 0.00210 -3.11965 D72 -1.07580 0.00013 0.00011 0.00232 0.00242 -1.07338 D73 1.04631 0.00017 -0.00140 0.00242 0.00104 1.04735 D74 1.05236 -0.00008 -0.00128 -0.00080 -0.00208 1.05029 D75 3.09831 -0.00010 -0.00090 -0.00086 -0.00175 3.09656 D76 -1.06276 -0.00006 -0.00241 -0.00075 -0.00313 -1.06590 D77 2.48024 0.00002 -0.00067 0.00039 -0.00029 2.47995 D78 -1.68507 0.00004 -0.00187 0.00132 -0.00054 -1.68562 D79 0.35549 -0.00001 -0.00073 0.00128 0.00057 0.35605 D80 -1.75482 -0.00007 -0.00127 -0.00072 -0.00200 -1.75683 D81 0.36304 -0.00004 -0.00247 0.00021 -0.00225 0.36079 D82 2.40361 -0.00010 -0.00133 0.00017 -0.00114 2.40247 D83 0.34986 0.00009 0.00084 0.00121 0.00201 0.35187 D84 2.46773 0.00012 -0.00036 0.00214 0.00176 2.46949 D85 -1.77490 0.00006 0.00078 0.00210 0.00288 -1.77202 D86 0.67856 -0.00012 0.00216 -0.00413 -0.00201 0.67655 D87 -1.44037 -0.00014 0.00334 -0.00565 -0.00235 -1.44272 D88 2.80836 -0.00008 0.00250 -0.00483 -0.00238 2.80599 D89 -1.43268 -0.00007 0.00079 -0.00388 -0.00309 -1.43578 D90 2.73158 -0.00009 0.00197 -0.00540 -0.00344 2.72814 D91 0.69712 -0.00003 0.00113 -0.00458 -0.00346 0.69366 D92 2.80194 -0.00002 0.00026 -0.00296 -0.00271 2.79923 D93 0.68302 -0.00004 0.00144 -0.00448 -0.00305 0.67997 D94 -1.35144 0.00002 0.00059 -0.00366 -0.00308 -1.35451 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.091089 0.001800 NO RMS Displacement 0.013655 0.001200 NO Predicted change in Energy=-4.993513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327725 -1.393733 0.619094 2 6 0 1.422555 -0.836842 1.674448 3 6 0 1.288672 0.486834 1.451923 4 6 0 2.099589 0.836961 0.242886 5 8 0 2.705219 -0.340899 -0.239255 6 1 0 0.985213 -1.472590 2.445494 7 1 0 -0.780748 1.630382 0.222002 8 8 0 2.326664 1.864860 -0.366830 9 8 0 2.771112 -2.498050 0.366445 10 6 0 -1.750678 1.548051 -0.339388 11 6 0 -1.484015 0.853570 -1.657879 12 1 0 -2.118014 2.589196 -0.533375 13 1 0 0.706875 1.235859 1.990182 14 1 0 -2.439006 0.784570 -2.241877 15 1 0 -0.766235 1.464422 -2.265850 16 6 0 -1.551748 -1.252665 -0.272650 17 1 0 -1.678391 -2.339483 -0.515952 18 1 0 -0.868647 -1.190173 0.618133 19 6 0 -2.893511 -0.656252 0.095555 20 1 0 -3.586606 -0.736827 -0.782659 21 1 0 -3.350784 -1.243025 0.934050 22 6 0 -2.761628 0.797012 0.507239 23 1 0 -2.453510 0.853848 1.584493 24 1 0 -3.765837 1.290043 0.428882 25 6 0 -0.913110 -0.534760 -1.447481 26 1 0 0.194812 -0.458074 -1.269779 27 1 0 -1.054172 -1.133424 -2.384767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497742 0.000000 3 C 2.304293 1.348911 0.000000 4 C 2.273671 2.304205 1.497313 0.000000 5 O 1.409867 2.356574 2.356232 1.409469 0.000000 6 H 2.268103 1.090851 2.217794 3.380435 3.383344 7 H 4.354947 3.612664 2.665128 2.987691 4.031213 8 O 3.404480 3.504772 2.506840 1.216509 2.241641 9 O 1.216527 2.507806 3.505057 3.404190 2.241543 10 C 5.119194 4.451141 3.684104 3.958439 4.840782 11 C 4.976379 4.733925 4.182482 4.056526 4.581368 12 H 6.079187 5.398875 4.468427 4.632611 5.651154 13 H 3.379614 2.215396 1.090527 2.269761 3.383775 14 H 5.970920 5.733955 5.256271 5.174518 5.633847 15 H 5.105345 5.060886 4.358917 3.860105 4.406503 16 C 3.983142 3.579187 3.750732 4.238464 4.353642 17 H 4.269864 4.083093 4.545774 4.993873 4.825654 18 H 3.202848 2.547597 2.856848 3.613933 3.772121 19 C 5.298988 4.599342 4.542800 5.213678 5.617590 20 H 6.113571 5.580240 5.500821 5.988436 6.327647 21 H 5.689233 4.847468 4.978469 5.874574 6.234232 22 C 5.541967 4.641040 4.170560 4.868564 5.633695 23 H 5.370645 4.229706 3.762472 4.746673 5.600532 24 H 6.661106 5.744083 5.219178 5.885839 6.706784 25 C 3.938474 3.910630 3.781275 3.716896 3.819646 26 H 2.998770 3.212366 3.081727 2.755621 2.716221 27 H 4.530802 4.764385 4.778529 4.553371 4.400493 6 7 8 9 10 6 H 0.000000 7 H 4.206064 0.000000 8 O 4.565877 3.171390 0.000000 9 O 2.926337 5.447984 4.446371 0.000000 10 C 4.936085 1.123699 4.089723 6.108659 0.000000 11 C 5.324076 2.152202 4.148590 5.782504 1.513880 12 H 5.916231 1.810579 4.506392 7.112897 1.120960 13 H 2.760521 2.344170 2.928287 4.565049 3.400577 14 H 6.228282 3.088028 5.233970 6.687621 2.162444 15 H 5.821544 2.493423 3.651391 5.928152 2.165035 16 C 3.724627 3.025075 4.976938 4.543847 2.808565 17 H 4.076329 4.136444 5.808546 4.538926 3.892213 18 H 2.618359 2.849593 4.529172 3.875789 3.031946 19 C 4.607941 3.115838 5.815499 5.962680 2.520753 20 H 5.644808 3.806030 6.473674 6.696486 2.964421 21 H 4.597612 3.920277 6.601868 6.274941 3.460071 22 C 4.790276 2.167891 5.272098 6.441155 1.517518 23 H 4.240101 2.292928 5.261167 6.325784 2.162686 24 H 5.854173 3.011542 6.171073 7.555478 2.172021 25 C 4.431525 2.737249 4.173981 4.551739 2.503496 26 H 3.931569 2.745683 3.279654 3.670975 2.945351 27 H 5.254098 3.809019 4.948922 4.905524 3.443690 11 12 13 14 15 11 C 0.000000 12 H 2.163069 0.000000 13 H 4.272528 4.022420 0.000000 14 H 1.121527 2.505732 5.292500 0.000000 15 H 1.121596 2.468581 4.509557 1.805806 0.000000 16 C 2.521839 3.892112 4.051486 2.969075 3.460121 17 H 3.396670 4.948278 4.975266 3.649254 4.285308 18 H 3.120224 4.143733 3.201628 3.813830 3.921061 19 C 2.709386 3.395568 4.486923 2.783187 3.820836 20 H 2.777816 3.644357 5.478515 2.400198 3.872963 21 H 3.820816 4.284738 4.870819 3.876725 4.924380 22 C 2.514604 2.170033 3.797660 2.768011 3.480956 23 H 3.384213 2.758506 3.209136 3.827025 4.247922 24 H 3.122786 2.308476 4.737695 3.024721 4.036038 25 C 1.515803 3.470805 4.192490 2.167961 2.165185 26 H 2.165523 3.895807 3.709308 3.070201 2.368915 27 H 2.158998 4.291540 5.277780 2.369996 2.616457 16 17 18 19 20 16 C 0.000000 17 H 1.120896 0.000000 18 H 1.124289 1.806308 0.000000 19 C 1.513807 2.164191 2.158294 0.000000 20 H 2.160289 2.506177 3.091123 1.121665 0.000000 21 H 2.166276 2.470147 2.502719 1.120926 1.805253 22 C 2.504639 3.472452 2.746740 1.516197 2.167277 23 H 2.949501 3.900005 2.761098 2.165858 3.068805 24 H 3.443792 4.292272 3.818507 2.158732 2.368155 25 C 1.517720 2.170352 2.167558 2.513505 2.762318 26 H 2.162432 2.759864 2.287166 3.382477 3.822841 27 H 2.173209 2.310129 3.009161 3.124557 3.022791 21 22 23 24 25 21 H 0.000000 22 C 2.165877 0.000000 23 H 2.371720 1.121892 0.000000 24 H 2.616084 1.121452 1.802195 0.000000 25 C 3.480745 3.001928 3.673409 3.871524 0.000000 26 H 4.247854 3.670637 4.108725 4.650603 1.124700 27 H 4.037448 3.873718 4.654291 4.598145 1.121072 26 27 26 H 0.000000 27 H 1.805341 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440712 0.906420 -0.018015 2 6 0 1.640292 0.769405 -1.276501 3 6 0 1.226789 -0.511191 -1.369511 4 6 0 1.741232 -1.251357 -0.173915 5 8 0 2.464546 -0.346181 0.628628 6 1 0 1.466155 1.619078 -1.938080 7 1 0 -1.197399 -1.389496 -0.695125 8 8 0 1.666337 -2.400367 0.218588 9 8 0 3.032291 1.819828 0.525731 10 6 0 -2.216065 -1.206202 -0.257606 11 6 0 -2.052662 -0.848531 1.204311 12 1 0 -2.798114 -2.160136 -0.345804 13 1 0 0.615815 -1.000266 -2.128961 14 1 0 -3.063188 -0.685524 1.662665 15 1 0 -1.574809 -1.704420 1.749368 16 6 0 -1.491379 1.445229 0.319268 17 1 0 -1.453133 2.467458 0.777518 18 1 0 -0.690696 1.405552 -0.468995 19 6 0 -2.838321 1.235187 -0.338943 20 1 0 -3.643181 1.296729 0.439869 21 1 0 -3.029406 2.055051 -1.079067 22 6 0 -2.911060 -0.107237 -1.039986 23 1 0 -2.440573 -0.024772 -2.055113 24 1 0 -3.987903 -0.376084 -1.200565 25 6 0 -1.206253 0.396764 1.378936 26 1 0 -0.118122 0.116310 1.331322 27 1 0 -1.390546 0.823359 2.399159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1839606 0.5004555 0.4375421 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 481.1001295112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177741058831 A.U. after 13 cycles Convg = 0.2826D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437040 0.000378539 -0.000368342 2 6 0.000439317 -0.000604694 -0.000013641 3 6 0.000048140 -0.000141156 0.000206961 4 6 -0.000104212 -0.000204080 0.000047792 5 8 0.000208886 -0.000100435 0.000530013 6 1 0.000270411 0.000327095 0.000052891 7 1 -0.000098733 0.000640290 0.000148599 8 8 0.000058127 0.000163692 -0.000145255 9 8 0.000077489 -0.000000571 0.000093226 10 6 -0.000374618 -0.000273574 -0.000587888 11 6 0.000444105 0.000367822 -0.000150812 12 1 0.000458920 0.000000916 0.000403862 13 1 0.000303901 0.000341628 0.000251329 14 1 -0.000196782 -0.000064116 0.000072741 15 1 -0.000043839 -0.000060959 0.000002153 16 6 -0.000848127 -0.000274812 -0.000410765 17 1 0.000049054 -0.000022761 0.000021496 18 1 -0.000175078 -0.000128156 -0.000124257 19 6 0.000470996 -0.000061246 0.000627903 20 1 -0.000069420 -0.000008619 -0.000175011 21 1 0.000020544 -0.000082208 0.000141916 22 6 -0.000481396 -0.000044829 -0.000022338 23 1 -0.000165817 0.000085081 -0.000017414 24 1 0.000006200 -0.000015290 -0.000098976 25 6 0.000336598 -0.000034684 -0.000254092 26 1 -0.000254834 -0.000111403 -0.000292831 27 1 0.000057211 -0.000071471 0.000060740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848127 RMS 0.000275222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000779638 RMS 0.000146993 Search for a local minimum. Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -5.89D-05 DEPred=-4.99D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 9.95D-02 DXNew= 5.0454D+00 2.9851D-01 Trust test= 1.18D+00 RLast= 9.95D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.00250 0.00424 0.00488 0.00541 0.00756 Eigenvalues --- 0.00907 0.01032 0.01252 0.01768 0.01850 Eigenvalues --- 0.02303 0.02927 0.03380 0.03432 0.03833 Eigenvalues --- 0.04064 0.04247 0.04432 0.04454 0.04733 Eigenvalues --- 0.04744 0.05080 0.05235 0.05523 0.05571 Eigenvalues --- 0.05845 0.06528 0.06755 0.07830 0.08125 Eigenvalues --- 0.08263 0.08363 0.08504 0.08837 0.08998 Eigenvalues --- 0.09649 0.11850 0.12159 0.12494 0.13886 Eigenvalues --- 0.15718 0.18298 0.18726 0.20112 0.21072 Eigenvalues --- 0.22476 0.24146 0.24637 0.24813 0.25629 Eigenvalues --- 0.26356 0.27876 0.29162 0.29576 0.29932 Eigenvalues --- 0.30439 0.30894 0.30943 0.31094 0.31174 Eigenvalues --- 0.31191 0.31327 0.31416 0.31927 0.32074 Eigenvalues --- 0.33682 0.34006 0.39847 0.43568 0.44233 Eigenvalues --- 0.47247 0.58070 0.76522 0.96846 0.98558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.26189796D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41071 -0.09819 -0.33388 0.11917 -0.09781 Iteration 1 RMS(Cart)= 0.01615558 RMS(Int)= 0.00017738 Iteration 2 RMS(Cart)= 0.00011745 RMS(Int)= 0.00015290 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83032 -0.00027 -0.00036 0.00008 -0.00027 2.83005 R2 2.66426 -0.00032 0.00035 -0.00014 0.00028 2.66454 R3 2.29890 0.00001 -0.00024 0.00018 -0.00006 2.29884 R4 2.54907 0.00011 0.00049 -0.00056 -0.00012 2.54895 R5 2.06141 -0.00026 0.00022 -0.00026 -0.00004 2.06136 R6 6.76368 0.00078 0.02259 0.01340 0.03575 6.79944 R7 2.82951 -0.00003 -0.00070 0.00035 -0.00041 2.82910 R8 5.03636 0.00003 0.01798 0.00699 0.02557 5.06193 R9 6.96195 0.00003 0.02828 0.01031 0.03845 7.00039 R10 2.06080 0.00020 -0.00027 0.00016 -0.00074 2.06006 R11 2.66351 -0.00010 -0.00026 -0.00016 -0.00041 2.66310 R12 2.29887 0.00022 0.00016 0.00000 0.00016 2.29903 R13 2.12348 0.00009 -0.00104 0.00043 -0.00023 2.12326 R14 2.86082 0.00036 0.00096 -0.00055 0.00047 2.86129 R15 2.11831 -0.00022 -0.00043 0.00090 0.00047 2.11878 R16 6.42616 0.00022 0.02922 0.01507 0.04430 6.47046 R17 2.86769 0.00040 -0.00012 0.00066 0.00057 2.86826 R18 2.11938 0.00013 -0.00040 0.00029 -0.00011 2.11927 R19 2.11951 -0.00006 0.00009 -0.00029 -0.00019 2.11931 R20 2.86445 0.00036 0.00086 -0.00111 -0.00026 2.86420 R21 2.11819 0.00001 0.00017 0.00025 0.00042 2.11861 R22 2.12460 -0.00021 0.00011 0.00008 0.00019 2.12479 R23 2.86068 0.00001 0.00059 -0.00124 -0.00073 2.85995 R24 2.86807 0.00041 -0.00012 0.00030 0.00019 2.86826 R25 2.11964 0.00018 -0.00033 0.00060 0.00027 2.11991 R26 2.11824 0.00014 -0.00026 0.00019 -0.00006 2.11818 R27 2.86520 0.00017 0.00084 -0.00108 -0.00023 2.86497 R28 2.12007 -0.00006 -0.00008 -0.00011 -0.00019 2.11988 R29 2.11924 -0.00001 -0.00002 0.00014 0.00012 2.11936 R30 2.12538 -0.00030 0.00017 -0.00085 -0.00067 2.12470 R31 2.11852 -0.00002 -0.00002 0.00012 0.00010 2.11862 A1 1.88930 0.00007 -0.00039 0.00033 -0.00005 1.88925 A2 2.35200 -0.00008 0.00067 0.00036 0.00102 2.35301 A3 2.04188 0.00000 -0.00028 -0.00068 -0.00097 2.04091 A4 1.88453 -0.00003 0.00005 0.00017 0.00010 1.88463 A5 2.12193 0.00017 -0.00073 0.00068 0.00000 2.12193 A6 2.27668 -0.00014 0.00070 -0.00084 -0.00008 2.27660 A7 1.88485 -0.00005 0.00009 -0.00043 -0.00017 1.88468 A8 2.18248 -0.00015 -0.01667 -0.00641 -0.02299 2.15949 A9 2.27251 0.00007 -0.00330 0.00015 -0.00309 2.26941 A10 1.51833 0.00008 0.01466 0.00455 0.01951 1.53783 A11 2.12571 -0.00001 0.00329 0.00031 0.00333 2.12905 A12 1.06879 0.00008 0.00432 0.00243 0.00662 1.07541 A13 1.88969 -0.00007 -0.00009 0.00056 0.00036 1.89004 A14 2.35094 0.00009 -0.00023 0.00022 0.00003 2.35097 A15 2.04256 -0.00001 0.00033 -0.00077 -0.00039 2.04217 A16 1.87627 0.00008 0.00029 -0.00057 -0.00027 1.87600 A17 2.62466 -0.00010 0.01453 0.00395 0.01790 2.64256 A18 1.89303 0.00027 -0.00410 0.00284 -0.00100 1.89203 A19 1.87681 -0.00027 0.00415 -0.00279 0.00108 1.87789 A20 0.28624 0.00003 -0.00512 -0.00365 -0.00828 0.27796 A21 1.90982 0.00000 0.00060 0.00135 0.00208 1.91190 A22 1.91037 0.00008 -0.00064 -0.00005 -0.00069 1.90968 A23 2.01221 0.00023 0.00079 0.00367 0.00431 2.01653 A24 1.95649 -0.00022 0.00126 -0.00156 -0.00046 1.95604 A25 2.02711 -0.00024 -0.00426 -0.00656 -0.01071 2.01640 A26 1.91549 0.00014 -0.00115 0.00017 -0.00094 1.91455 A27 1.62464 -0.00002 0.00486 0.00480 0.00971 1.63435 A28 1.90895 -0.00027 0.00159 -0.00158 0.00000 1.90895 A29 1.91238 0.00002 -0.00054 0.00094 0.00033 1.91271 A30 1.94509 0.00038 -0.00133 0.00107 -0.00012 1.94497 A31 1.87149 0.00010 -0.00099 0.00103 0.00006 1.87155 A32 1.91414 -0.00013 0.00081 -0.00130 -0.00060 1.91354 A33 1.91031 -0.00011 0.00047 -0.00015 0.00034 1.91065 A34 1.68151 -0.00014 0.00026 -0.00220 -0.00191 1.67960 A35 1.86975 -0.00006 -0.00157 -0.00019 -0.00176 1.86799 A36 1.91204 0.00002 -0.00087 -0.00044 -0.00131 1.91073 A37 1.91575 0.00005 -0.00090 -0.00005 -0.00093 1.91482 A38 1.90067 0.00002 0.00125 -0.00041 0.00084 1.90150 A39 1.90853 0.00004 0.00044 0.00058 0.00099 1.90952 A40 1.95507 -0.00007 0.00153 0.00049 0.00201 1.95708 A41 1.90599 -0.00027 0.00018 -0.00112 -0.00098 1.90501 A42 1.91483 -0.00005 -0.00016 -0.00014 -0.00030 1.91453 A43 1.94612 0.00045 -0.00009 0.00235 0.00232 1.94845 A44 1.87130 0.00010 -0.00056 0.00042 -0.00013 1.87117 A45 1.91261 -0.00017 0.00044 -0.00097 -0.00058 1.91203 A46 1.91146 -0.00007 0.00017 -0.00061 -0.00044 1.91102 A47 1.96149 -0.00001 -0.00004 0.00061 0.00059 1.96209 A48 1.90463 -0.00005 -0.00039 0.00075 0.00033 1.90496 A49 1.91769 0.00006 -0.00005 -0.00015 -0.00019 1.91750 A50 1.91046 0.00003 -0.00049 0.00069 0.00026 1.91072 A51 1.90131 -0.00001 0.00089 -0.00166 -0.00085 1.90046 A52 1.86580 -0.00002 0.00007 -0.00027 -0.00019 1.86562 A53 1.96297 -0.00013 0.00026 -0.00020 0.00000 1.96297 A54 1.90763 0.00002 -0.00040 0.00014 -0.00025 1.90738 A55 1.90251 0.00011 0.00046 -0.00032 0.00016 1.90267 A56 1.90124 0.00010 -0.00058 0.00135 0.00081 1.90205 A57 1.91945 -0.00001 -0.00048 -0.00014 -0.00063 1.91882 A58 1.86759 -0.00011 0.00076 -0.00086 -0.00010 1.86749 D1 -0.01146 0.00010 -0.00366 0.00360 -0.00003 -0.01149 D2 3.12079 0.00021 -0.00160 0.00418 0.00255 3.12334 D3 3.13437 -0.00014 -0.00043 0.00003 -0.00035 3.13402 D4 -0.01656 -0.00003 0.00163 0.00062 0.00223 -0.01433 D5 0.01644 -0.00017 0.00493 -0.00356 0.00140 0.01784 D6 -3.12853 0.00002 0.00235 -0.00072 0.00166 -3.12687 D7 0.00189 0.00000 0.00090 -0.00211 -0.00127 0.00062 D8 1.73386 0.00000 0.01306 0.00064 0.01353 1.74739 D9 3.12700 0.00004 0.00494 -0.00051 0.00443 3.13144 D10 -3.12925 -0.00012 -0.00139 -0.00277 -0.00416 -3.13341 D11 -1.39728 -0.00012 0.01078 -0.00002 0.01064 -1.38664 D12 -0.00413 -0.00008 0.00265 -0.00117 0.00154 -0.00259 D13 0.00828 -0.00011 0.00215 -0.00004 0.00219 0.01047 D14 -3.13284 -0.00002 0.00370 -0.00231 0.00155 -3.13129 D15 -2.19055 0.00003 0.01471 0.00520 0.01955 -2.17100 D16 0.95151 0.00013 0.01627 0.00294 0.01892 0.97043 D17 -3.11851 -0.00014 -0.00138 -0.00148 -0.00289 -3.12140 D18 0.02356 -0.00005 0.00018 -0.00374 -0.00353 0.02003 D19 -0.08818 0.00007 0.00371 -0.00531 -0.00141 -0.08959 D20 1.83061 0.00004 0.01199 -0.00380 0.00756 1.83817 D21 -2.19934 -0.00008 0.00217 -0.00808 -0.00584 -2.20519 D22 -1.84222 0.00018 0.01467 0.00485 0.01956 -1.82266 D23 1.28093 0.00022 0.01914 0.00664 0.02591 1.30685 D24 0.13331 0.00001 -0.00386 -0.00204 -0.00572 0.12758 D25 -0.01532 0.00017 -0.00440 0.00231 -0.00216 -0.01748 D26 3.12590 0.00010 -0.00564 0.00411 -0.00165 3.12424 D27 -1.11347 0.00007 -0.00275 -0.00103 -0.00385 -1.11732 D28 3.10538 -0.00002 -0.00211 -0.00097 -0.00309 3.10229 D29 0.93629 -0.00005 0.02063 0.00760 0.02894 0.96524 D30 1.02573 -0.00004 -0.00344 -0.00031 -0.00375 1.02198 D31 -3.11876 0.00004 -0.00085 -0.00205 -0.00270 -3.12146 D32 -1.07196 0.00002 -0.00143 -0.00119 -0.00243 -1.07439 D33 1.04499 0.00014 -0.00207 -0.00004 -0.00187 1.04312 D34 -1.07584 -0.00008 0.00143 -0.00380 -0.00236 -1.07820 D35 0.97097 -0.00010 0.00085 -0.00294 -0.00209 0.96887 D36 3.08791 0.00002 0.00021 -0.00179 -0.00153 3.08638 D37 2.88360 -0.00003 0.00750 0.00232 0.00976 2.89337 D38 -1.35278 -0.00005 0.00692 0.00318 0.01003 -1.34275 D39 0.76417 0.00007 0.00628 0.00433 0.01059 0.77476 D40 1.05382 0.00001 0.00036 -0.00467 -0.00434 1.04948 D41 3.10063 -0.00002 -0.00021 -0.00381 -0.00408 3.09655 D42 -1.06561 0.00010 -0.00086 -0.00266 -0.00351 -1.06912 D43 -1.36409 -0.00014 0.02604 0.00133 0.02797 -1.33611 D44 -0.16683 0.00008 -0.00099 -0.00811 -0.00912 -0.17595 D45 -2.43516 -0.00005 0.00359 -0.00509 -0.00157 -2.43673 D46 1.86197 -0.00013 0.00333 -0.00616 -0.00290 1.85906 D47 -1.74869 -0.00007 0.00746 0.00476 0.01188 -1.73680 D48 0.37391 -0.00008 0.00655 0.00655 0.01284 0.38674 D49 2.41439 -0.00009 0.00638 0.00658 0.01270 2.42709 D50 0.35219 0.00012 0.00352 0.00824 0.01174 0.36393 D51 2.47478 0.00012 0.00260 0.01004 0.01270 2.48748 D52 -1.76792 0.00010 0.00244 0.01006 0.01256 -1.75537 D53 2.47892 0.00017 0.00275 0.00724 0.00990 2.48882 D54 -1.68167 0.00016 0.00183 0.00904 0.01085 -1.67082 D55 0.35881 0.00015 0.00167 0.00906 0.01071 0.36952 D56 -1.72343 -0.00006 -0.00006 0.00222 0.00222 -1.72121 D57 0.39916 -0.00007 -0.00098 0.00402 0.00318 0.40234 D58 2.43965 -0.00009 -0.00114 0.00404 0.00303 2.44268 D59 0.67584 -0.00015 -0.00159 -0.00294 -0.00447 0.67137 D60 -1.43813 -0.00021 -0.00074 -0.00461 -0.00533 -1.44346 D61 2.80934 -0.00016 -0.00170 -0.00347 -0.00516 2.80418 D62 -1.44057 0.00003 -0.00327 -0.00077 -0.00399 -1.44457 D63 2.72865 -0.00004 -0.00242 -0.00244 -0.00485 2.72380 D64 0.69293 0.00002 -0.00337 -0.00130 -0.00468 0.68825 D65 2.79399 0.00005 -0.00281 -0.00116 -0.00391 2.79008 D66 0.68002 -0.00002 -0.00196 -0.00283 -0.00477 0.67525 D67 -1.35570 0.00004 -0.00292 -0.00170 -0.00460 -1.36029 D68 -1.07992 0.00001 0.00304 0.00254 0.00558 -1.07434 D69 0.96635 -0.00005 0.00238 0.00231 0.00468 0.97104 D70 3.08709 0.00012 0.00243 0.00300 0.00546 3.09255 D71 -3.11965 0.00005 0.00470 0.00325 0.00795 -3.11170 D72 -1.07338 -0.00001 0.00404 0.00302 0.00705 -1.06633 D73 1.04735 0.00016 0.00409 0.00371 0.00783 1.05518 D74 1.05029 0.00004 0.00233 0.00249 0.00484 1.05512 D75 3.09656 -0.00002 0.00167 0.00226 0.00394 3.10049 D76 -1.06590 0.00015 0.00172 0.00295 0.00472 -1.06118 D77 2.47995 0.00004 -0.00001 0.00260 0.00258 2.48253 D78 -1.68562 0.00006 -0.00075 0.00358 0.00283 -1.68279 D79 0.35605 -0.00001 -0.00044 0.00325 0.00282 0.35888 D80 -1.75683 0.00002 -0.00218 0.00268 0.00049 -1.75634 D81 0.36079 0.00004 -0.00292 0.00366 0.00074 0.36154 D82 2.40247 -0.00003 -0.00261 0.00333 0.00073 2.40320 D83 0.35187 0.00003 0.00068 0.00287 0.00354 0.35541 D84 2.46949 0.00005 -0.00006 0.00385 0.00379 2.47328 D85 -1.77202 -0.00003 0.00025 0.00352 0.00378 -1.76825 D86 0.67655 -0.00025 -0.00407 -0.00879 -0.01289 0.66366 D87 -1.44272 -0.00020 -0.00321 -0.01063 -0.01389 -1.45661 D88 2.80599 -0.00019 -0.00353 -0.00975 -0.01332 2.79266 D89 -1.43578 -0.00009 -0.00453 -0.00825 -0.01278 -1.44856 D90 2.72814 -0.00004 -0.00367 -0.01009 -0.01378 2.71436 D91 0.69366 -0.00002 -0.00399 -0.00921 -0.01322 0.68044 D92 2.79923 -0.00007 -0.00420 -0.00784 -0.01203 2.78720 D93 0.67997 -0.00002 -0.00334 -0.00968 -0.01303 0.66694 D94 -1.35451 0.00000 -0.00366 -0.00880 -0.01247 -1.36698 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.110872 0.001800 NO RMS Displacement 0.016221 0.001200 NO Predicted change in Energy=-4.741466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339146 -1.391715 0.628728 2 6 0 1.427783 -0.829017 1.675434 3 6 0 1.309769 0.496589 1.455815 4 6 0 2.139244 0.842394 0.258450 5 8 0 2.736998 -0.339941 -0.221937 6 1 0 0.977168 -1.462296 2.440815 7 1 0 -0.784451 1.618671 0.218728 8 8 0 2.385335 1.870174 -0.344220 9 8 0 2.775033 -2.499134 0.376769 10 6 0 -1.756665 1.543837 -0.339510 11 6 0 -1.496666 0.854002 -1.662053 12 1 0 -2.120110 2.587510 -0.528617 13 1 0 0.731417 1.247701 1.994082 14 1 0 -2.454034 0.789489 -2.242553 15 1 0 -0.779773 1.465276 -2.270454 16 6 0 -1.561495 -1.255245 -0.281327 17 1 0 -1.690990 -2.341595 -0.526242 18 1 0 -0.872337 -1.197460 0.605226 19 6 0 -2.900504 -0.660277 0.097506 20 1 0 -3.600710 -0.744633 -0.774873 21 1 0 -3.349321 -1.246495 0.940900 22 6 0 -2.770755 0.794194 0.505138 23 1 0 -2.467982 0.854796 1.583598 24 1 0 -3.775151 1.285949 0.420515 25 6 0 -0.929188 -0.536725 -1.459331 26 1 0 0.180091 -0.464219 -1.290839 27 1 0 -1.080061 -1.133014 -2.396667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497600 0.000000 3 C 2.304210 1.348848 0.000000 4 C 2.273392 2.303831 1.497095 0.000000 5 O 1.410016 2.356535 2.356187 1.409254 0.000000 6 H 2.267957 1.090827 2.217674 3.380050 3.383332 7 H 4.357452 3.606543 2.678658 3.025256 4.053510 8 O 3.404215 3.504503 2.506731 1.216595 2.241256 9 O 1.216494 2.508167 3.505095 3.403534 2.240985 10 C 5.131337 4.453218 3.704449 4.003459 4.873956 11 C 5.000438 4.745922 4.210098 4.111972 4.628536 12 H 6.087581 5.396114 4.480401 4.669797 5.679394 13 H 3.378684 2.213418 1.090134 2.271271 3.384332 14 H 5.998040 5.747929 5.284878 5.230298 5.683776 15 H 5.127896 5.070220 4.380597 3.912033 4.452293 16 C 4.007721 3.598106 3.785597 4.287997 4.395265 17 H 4.298631 4.106339 4.581309 5.042244 4.868912 18 H 3.217439 2.563523 2.890483 3.653886 3.800900 19 C 5.317060 4.610033 4.572717 5.261462 5.655624 20 H 6.137646 5.594361 5.534384 6.044294 6.374642 21 H 5.698877 4.851243 5.001060 5.912152 6.262373 22 C 5.559187 4.651035 4.200361 4.916428 5.670118 23 H 5.391389 4.245074 3.796847 4.794028 5.637302 24 H 6.678163 5.754861 5.248938 5.933218 6.742725 25 C 3.971524 3.932874 3.818212 3.777303 3.874376 26 H 3.034222 3.238609 3.121447 2.818832 2.774125 27 H 4.572846 4.792046 4.817521 4.616905 4.464118 6 7 8 9 10 6 H 0.000000 7 H 4.187282 0.000000 8 O 4.565601 3.229195 0.000000 9 O 2.927053 5.445294 4.445509 0.000000 10 C 4.923503 1.123579 4.154838 6.115141 0.000000 11 C 5.321523 2.151582 4.223650 5.800666 1.514130 12 H 5.900134 1.811396 4.565918 7.117309 1.121208 13 H 2.757543 2.363759 2.930968 4.564082 3.424018 14 H 6.227167 3.087549 5.309524 6.709622 2.162623 15 H 5.818383 2.493908 3.727228 5.946511 2.165418 16 C 3.727967 3.018816 5.034845 4.559147 2.806481 17 H 4.086032 4.130437 5.864176 4.559123 3.890471 18 H 2.619197 2.843888 4.574304 3.879414 3.031381 19 C 4.601159 3.112231 5.876938 5.972529 2.521402 20 H 5.640270 3.808381 6.546404 6.712276 2.971049 21 H 4.584192 3.912706 6.652175 6.276548 3.458606 22 C 4.783880 2.169608 5.335204 6.451220 1.517818 23 H 4.239433 2.297967 5.319977 6.339912 2.163121 24 H 5.849700 3.015910 6.235200 7.565294 2.172195 25 C 4.438695 2.735428 4.245315 4.576414 2.503488 26 H 3.944202 2.747283 3.347922 3.695337 2.947599 27 H 5.267053 3.807814 5.024007 4.941658 3.443141 11 12 13 14 15 11 C 0.000000 12 H 2.162963 0.000000 13 H 4.299613 4.036125 0.000000 14 H 1.121470 2.506385 5.320351 0.000000 15 H 1.121493 2.467774 4.529603 1.805718 0.000000 16 C 2.521811 3.891011 4.086523 2.970517 3.459618 17 H 3.397009 4.947750 5.010303 3.651253 4.285425 18 H 3.120711 4.143493 3.237246 3.815701 3.920239 19 C 2.712904 3.398406 4.519759 2.788733 3.823966 20 H 2.787422 3.654585 5.513966 2.412981 3.883059 21 H 3.823581 4.286027 4.897206 3.883444 4.926365 22 C 2.514676 2.169785 3.832470 2.765889 3.481131 23 H 3.387876 2.754044 3.249465 3.826734 4.251642 24 H 3.116915 2.309561 4.773544 3.013927 4.030604 25 C 1.515668 3.470644 4.227037 2.167357 2.165239 26 H 2.164953 3.896788 3.745041 3.068576 2.367264 27 H 2.159039 4.291109 5.312997 2.368031 2.618629 16 17 18 19 20 16 C 0.000000 17 H 1.121120 0.000000 18 H 1.124390 1.805397 0.000000 19 C 1.513422 2.163057 2.158658 0.000000 20 H 2.159331 2.501827 3.090913 1.121806 0.000000 21 H 2.165695 2.470184 2.500106 1.120893 1.805253 22 C 2.506200 3.473156 2.753305 1.516075 2.166851 23 H 2.958368 3.907948 2.777598 2.165870 3.066534 24 H 3.442459 4.289423 3.824626 2.158040 2.362762 25 C 1.517819 2.169920 2.168455 2.514974 2.765635 26 H 2.162859 2.758640 2.289172 3.384672 3.826135 27 H 2.172874 2.309197 3.009761 3.123843 3.022371 21 22 23 24 25 21 H 0.000000 22 C 2.165419 0.000000 23 H 2.367540 1.121793 0.000000 24 H 2.620191 1.121515 1.802039 0.000000 25 C 3.481655 3.003640 3.682884 3.867230 0.000000 26 H 4.248454 3.676497 4.124861 4.651426 1.124343 27 H 4.037545 3.872086 4.660496 4.588181 1.121125 26 27 26 H 0.000000 27 H 1.805028 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437909 0.925039 -0.021125 2 6 0 1.634645 0.766804 -1.275132 3 6 0 1.247298 -0.522332 -1.361626 4 6 0 1.784093 -1.247422 -0.166892 5 8 0 2.490686 -0.324532 0.629976 6 1 0 1.441816 1.609697 -1.940153 7 1 0 -1.193642 -1.390835 -0.681386 8 8 0 1.736654 -2.396744 0.229226 9 8 0 3.013578 1.851676 0.517212 10 6 0 -2.218322 -1.218792 -0.253761 11 6 0 -2.071049 -0.853291 1.208193 12 1 0 -2.788220 -2.180322 -0.341989 13 1 0 0.645979 -1.024394 -2.119743 14 1 0 -3.086996 -0.698348 1.657124 15 1 0 -1.589328 -1.701727 1.761227 16 6 0 -1.522410 1.440044 0.314247 17 1 0 -1.497140 2.465616 0.766432 18 1 0 -0.712615 1.403708 -0.464962 19 6 0 -2.860489 1.217283 -0.356849 20 1 0 -3.673840 1.284050 0.412860 21 1 0 -3.046531 2.028924 -1.107200 22 6 0 -2.922907 -0.132073 -1.045199 23 1 0 -2.455075 -0.055301 -2.061889 24 1 0 -3.998003 -0.410591 -1.201375 25 6 0 -1.239502 0.401585 1.384453 26 1 0 -0.148517 0.131603 1.352688 27 1 0 -1.440829 0.833654 2.399197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788276 0.4942611 0.4322776 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.0357981842 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177802046979 A.U. after 13 cycles Convg = 0.3292D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370972 0.000373846 -0.000588401 2 6 0.000492193 -0.000875669 0.000009274 3 6 0.000260583 -0.000357612 0.000482536 4 6 -0.000294774 0.000164491 -0.000291748 5 8 0.000188280 -0.000140325 0.000680179 6 1 0.000158278 0.000283769 -0.000004515 7 1 -0.000249233 0.000617322 0.000372657 8 8 0.000037057 0.000120699 -0.000052632 9 8 0.000032527 -0.000131864 0.000174291 10 6 -0.000601179 -0.000349423 -0.000834638 11 6 0.000260346 0.000352190 0.000006960 12 1 0.000579426 -0.000101461 0.000506168 13 1 0.000110627 0.000713025 0.000070896 14 1 -0.000260355 -0.000015243 0.000068792 15 1 -0.000023174 -0.000031984 0.000003354 16 6 -0.000421510 -0.000594843 -0.000304758 17 1 0.000067684 -0.000005409 -0.000004561 18 1 -0.000168245 0.000079673 -0.000207606 19 6 0.000343595 0.000053695 0.000373338 20 1 -0.000060392 0.000012171 -0.000160180 21 1 -0.000009699 -0.000136213 0.000160940 22 6 -0.000138027 0.000096067 -0.000120050 23 1 -0.000083483 0.000124253 -0.000011776 24 1 0.000051456 0.000051015 -0.000099215 25 6 0.000245714 -0.000057687 -0.000061922 26 1 -0.000202635 -0.000194371 -0.000220359 27 1 0.000055911 -0.000050114 0.000052977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875669 RMS 0.000302917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000560115 RMS 0.000148084 Search for a local minimum. Step number 25 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -6.10D-05 DEPred=-4.74D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D+00 3.6546D-01 Trust test= 1.29D+00 RLast= 1.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.00141 0.00433 0.00480 0.00548 0.00731 Eigenvalues --- 0.00876 0.01031 0.01234 0.01777 0.01849 Eigenvalues --- 0.02325 0.02903 0.03295 0.03397 0.03759 Eigenvalues --- 0.04084 0.04230 0.04379 0.04472 0.04714 Eigenvalues --- 0.04771 0.05090 0.05235 0.05513 0.05575 Eigenvalues --- 0.05813 0.06580 0.06615 0.07835 0.08147 Eigenvalues --- 0.08323 0.08500 0.08540 0.08847 0.08968 Eigenvalues --- 0.09886 0.11861 0.12128 0.12667 0.13613 Eigenvalues --- 0.15453 0.18336 0.18759 0.19842 0.20731 Eigenvalues --- 0.22187 0.24326 0.24605 0.24743 0.25723 Eigenvalues --- 0.26421 0.27887 0.29045 0.29629 0.29980 Eigenvalues --- 0.30570 0.30856 0.30939 0.31095 0.31156 Eigenvalues --- 0.31192 0.31282 0.31440 0.32028 0.32191 Eigenvalues --- 0.33600 0.34533 0.39927 0.43675 0.45686 Eigenvalues --- 0.47742 0.57970 0.77367 0.96886 0.98661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.29500018D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68989 -1.22822 -0.76842 0.22209 0.08466 Iteration 1 RMS(Cart)= 0.03554605 RMS(Int)= 0.00064936 Iteration 2 RMS(Cart)= 0.00062237 RMS(Int)= 0.00043819 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00043819 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83005 -0.00023 -0.00144 0.00068 -0.00073 2.82933 R2 2.66454 -0.00025 0.00056 -0.00020 0.00048 2.66502 R3 2.29884 0.00010 -0.00049 0.00046 -0.00003 2.29881 R4 2.54895 0.00039 -0.00027 0.00076 0.00041 2.54936 R5 2.06136 -0.00023 -0.00091 0.00112 0.00020 2.06157 R6 6.79944 0.00056 0.06633 0.01755 0.08321 6.88265 R7 2.82910 0.00002 -0.00014 -0.00027 -0.00050 2.82860 R8 5.06193 0.00005 0.04628 0.01240 0.06016 5.12209 R9 7.00039 0.00003 0.06996 0.01728 0.08688 7.08727 R10 2.06006 0.00040 -0.00133 0.00064 -0.00252 2.05753 R11 2.66310 0.00004 -0.00086 0.00011 -0.00071 2.66240 R12 2.29903 0.00014 0.00067 -0.00046 0.00022 2.29925 R13 2.12326 0.00007 0.00003 -0.00064 0.00027 2.12353 R14 2.86129 0.00018 0.00034 0.00061 0.00113 2.86242 R15 2.11878 -0.00037 -0.00081 0.00143 0.00062 2.11939 R16 6.47046 0.00013 0.08081 0.01928 0.10029 6.57074 R17 2.86826 -0.00008 0.00068 -0.00078 -0.00003 2.86823 R18 2.11927 0.00019 0.00026 0.00033 0.00059 2.11986 R19 2.11931 -0.00003 -0.00083 0.00042 -0.00040 2.11891 R20 2.86420 0.00046 0.00026 0.00034 0.00059 2.86479 R21 2.11861 0.00000 0.00063 -0.00084 -0.00021 2.11840 R22 2.12479 -0.00026 -0.00014 -0.00002 -0.00016 2.12463 R23 2.85995 0.00013 -0.00039 -0.00064 -0.00124 2.85871 R24 2.86826 0.00014 0.00064 -0.00168 -0.00102 2.86724 R25 2.11991 0.00016 0.00087 -0.00023 0.00064 2.12055 R26 2.11818 0.00020 -0.00036 0.00047 0.00011 2.11829 R27 2.86497 0.00027 -0.00012 0.00028 0.00018 2.86515 R28 2.11988 -0.00003 -0.00073 0.00035 -0.00038 2.11950 R29 2.11936 -0.00002 -0.00002 0.00045 0.00043 2.11979 R30 2.12470 -0.00025 -0.00154 -0.00031 -0.00186 2.12285 R31 2.11862 -0.00003 -0.00003 0.00035 0.00032 2.11894 A1 1.88925 0.00002 -0.00034 0.00008 -0.00021 1.88904 A2 2.35301 -0.00020 0.00205 -0.00078 0.00125 2.35426 A3 2.04091 0.00019 -0.00172 0.00071 -0.00104 2.03988 A4 1.88463 -0.00005 0.00067 -0.00047 0.00003 1.88465 A5 2.12193 0.00018 -0.00101 0.00135 0.00041 2.12234 A6 2.27660 -0.00013 0.00040 -0.00089 -0.00041 2.27619 A7 1.88468 0.00000 -0.00050 0.00024 0.00003 1.88471 A8 2.15949 -0.00011 -0.04253 -0.00787 -0.04981 2.10969 A9 2.26941 0.00022 -0.00253 0.00191 -0.00035 2.26906 A10 1.53783 -0.00006 0.03494 0.00387 0.03935 1.57718 A11 2.12905 -0.00022 0.00315 -0.00215 0.00037 2.12941 A12 1.07541 0.00003 0.01197 0.00163 0.01360 1.08902 A13 1.89004 -0.00020 0.00017 -0.00002 0.00001 1.89005 A14 2.35097 0.00009 -0.00041 0.00018 -0.00014 2.35083 A15 2.04217 0.00011 0.00021 -0.00016 0.00014 2.04230 A16 1.87600 0.00024 -0.00005 0.00021 0.00023 1.87622 A17 2.64256 -0.00012 0.03249 0.00764 0.03817 2.68073 A18 1.89203 0.00032 -0.00052 0.00370 0.00389 1.89591 A19 1.87789 -0.00029 0.00062 -0.00290 -0.00325 1.87463 A20 0.27796 0.00001 -0.01533 -0.00600 -0.01977 0.25819 A21 1.91190 -0.00006 0.00340 -0.00093 0.00306 1.91496 A22 1.90968 0.00010 -0.00014 0.00093 0.00080 1.91047 A23 2.01653 0.00028 0.00834 0.00483 0.01283 2.02936 A24 1.95604 -0.00022 -0.00143 -0.00143 -0.00341 1.95263 A25 2.01640 -0.00029 -0.02068 -0.00944 -0.02964 1.98676 A26 1.91455 0.00016 -0.00184 0.00058 -0.00104 1.91351 A27 1.63435 -0.00007 0.01768 0.00485 0.02246 1.65681 A28 1.90895 -0.00029 -0.00076 -0.00159 -0.00235 1.90660 A29 1.91271 -0.00001 0.00093 0.00104 0.00178 1.91449 A30 1.94497 0.00039 0.00008 0.00054 0.00095 1.94592 A31 1.87155 0.00011 0.00033 0.00025 0.00064 1.87219 A32 1.91354 -0.00008 -0.00126 -0.00022 -0.00177 1.91176 A33 1.91065 -0.00014 0.00068 -0.00003 0.00074 1.91139 A34 1.67960 -0.00013 -0.00358 -0.00074 -0.00427 1.67533 A35 1.86799 -0.00002 -0.00234 0.00081 -0.00155 1.86644 A36 1.91073 0.00008 -0.00123 0.00018 -0.00103 1.90970 A37 1.91482 0.00009 -0.00135 -0.00033 -0.00160 1.91322 A38 1.90150 0.00007 0.00076 0.00093 0.00173 1.90323 A39 1.90952 -0.00001 0.00121 -0.00050 0.00069 1.91021 A40 1.95708 -0.00020 0.00271 -0.00098 0.00164 1.95872 A41 1.90501 -0.00023 -0.00204 -0.00013 -0.00226 1.90275 A42 1.91453 -0.00008 -0.00017 -0.00072 -0.00085 1.91368 A43 1.94845 0.00043 0.00457 0.00019 0.00486 1.95331 A44 1.87117 0.00010 0.00007 -0.00006 0.00003 1.87120 A45 1.91203 -0.00017 -0.00129 0.00000 -0.00137 1.91066 A46 1.91102 -0.00006 -0.00133 0.00070 -0.00061 1.91041 A47 1.96209 0.00003 0.00115 -0.00063 0.00046 1.96255 A48 1.90496 -0.00009 0.00039 0.00007 0.00040 1.90536 A49 1.91750 -0.00001 -0.00048 -0.00074 -0.00113 1.91637 A50 1.91072 0.00006 0.00058 0.00110 0.00189 1.91260 A51 1.90046 0.00002 -0.00120 0.00007 -0.00132 1.89914 A52 1.86562 0.00000 -0.00052 0.00019 -0.00033 1.86528 A53 1.96297 -0.00008 -0.00001 -0.00074 -0.00097 1.96200 A54 1.90738 0.00007 -0.00026 0.00188 0.00168 1.90906 A55 1.90267 0.00009 0.00042 0.00024 0.00072 1.90339 A56 1.90205 0.00002 0.00173 -0.00101 0.00088 1.90292 A57 1.91882 0.00000 -0.00140 0.00025 -0.00118 1.91765 A58 1.86749 -0.00010 -0.00050 -0.00059 -0.00113 1.86636 D1 -0.01149 0.00011 0.00129 0.00186 0.00324 -0.00826 D2 3.12334 0.00014 0.00771 0.00132 0.00901 3.13235 D3 3.13402 -0.00011 0.00392 -0.00059 0.00341 3.13743 D4 -0.01433 -0.00008 0.01034 -0.00112 0.00919 -0.00515 D5 0.01784 -0.00020 -0.00222 -0.00216 -0.00432 0.01352 D6 -3.12687 -0.00003 -0.00431 -0.00022 -0.00446 -3.13133 D7 0.00062 0.00003 0.00014 -0.00078 -0.00083 -0.00022 D8 1.74739 -0.00009 0.02584 0.00084 0.02652 1.77391 D9 3.13144 -0.00003 0.01056 -0.00161 0.00888 3.14031 D10 -3.13341 -0.00001 -0.00704 -0.00019 -0.00730 -3.14071 D11 -1.38664 -0.00013 0.01866 0.00143 0.02006 -1.36658 D12 -0.00259 -0.00007 0.00339 -0.00102 0.00242 -0.00017 D13 0.01047 -0.00016 -0.00151 -0.00055 -0.00183 0.00864 D14 -3.13129 -0.00002 0.00264 -0.00421 -0.00122 -3.13251 D15 -2.17100 -0.00002 0.03103 0.00637 0.03646 -2.13454 D16 0.97043 0.00012 0.03519 0.00271 0.03707 1.00750 D17 -3.12140 -0.00011 -0.01092 0.00018 -0.01060 -3.13200 D18 0.02003 0.00002 -0.00676 -0.00349 -0.00998 0.01004 D19 -0.08959 0.00013 0.00033 -0.00698 -0.00632 -0.09591 D20 1.83817 0.00007 0.01577 -0.00566 0.00883 1.84701 D21 -2.20519 -0.00017 -0.01175 -0.01184 -0.02322 -2.22841 D22 -1.82266 0.00020 0.03717 0.00646 0.04373 -1.77893 D23 1.30685 0.00014 0.04885 0.00555 0.05462 1.36147 D24 0.12758 0.00001 -0.01048 -0.00335 -0.01296 0.11463 D25 -0.01748 0.00022 0.00229 0.00170 0.00383 -0.01365 D26 3.12424 0.00011 -0.00103 0.00462 0.00334 3.12758 D27 -1.11732 0.00013 -0.00459 0.00064 -0.00401 -1.12133 D28 3.10229 0.00000 -0.00447 -0.00087 -0.00525 3.09704 D29 0.96524 0.00003 0.05308 0.01519 0.07033 1.03556 D30 1.02198 0.00001 -0.00457 0.00065 -0.00382 1.01817 D31 -3.12146 0.00004 -0.00601 -0.00335 -0.00857 -3.13003 D32 -1.07439 0.00000 -0.00551 -0.00336 -0.00814 -1.08252 D33 1.04312 0.00008 -0.00395 -0.00234 -0.00538 1.03775 D34 -1.07820 -0.00007 -0.00563 -0.00420 -0.00982 -1.08802 D35 0.96887 -0.00012 -0.00513 -0.00422 -0.00938 0.95949 D36 3.08638 -0.00004 -0.00357 -0.00320 -0.00663 3.07976 D37 2.89337 -0.00002 0.01659 0.00404 0.02028 2.91364 D38 -1.34275 -0.00006 0.01708 0.00403 0.02071 -1.32203 D39 0.77476 0.00001 0.01864 0.00505 0.02347 0.79824 D40 1.04948 0.00005 -0.00901 -0.00377 -0.01286 1.03662 D41 3.09655 0.00000 -0.00851 -0.00379 -0.01242 3.08413 D42 -1.06912 0.00008 -0.00695 -0.00277 -0.00966 -1.07879 D43 -1.33611 -0.00016 0.05026 0.00601 0.05793 -1.27818 D44 -0.17595 0.00004 -0.01495 -0.01028 -0.02548 -0.20143 D45 -2.43673 -0.00011 -0.00220 -0.00700 -0.00971 -2.44644 D46 1.85906 -0.00017 -0.00417 -0.00768 -0.01208 1.84698 D47 -1.73680 -0.00011 0.02004 0.00406 0.02311 -1.71369 D48 0.38674 -0.00008 0.02181 0.00509 0.02609 0.41283 D49 2.42709 -0.00014 0.02114 0.00493 0.02527 2.45236 D50 0.36393 0.00010 0.02077 0.00716 0.02786 0.39179 D51 2.48748 0.00013 0.02253 0.00818 0.03084 2.51832 D52 -1.75537 0.00007 0.02186 0.00803 0.03002 -1.72534 D53 2.48882 0.00019 0.01834 0.00779 0.02587 2.51469 D54 -1.67082 0.00022 0.02010 0.00881 0.02885 -1.64197 D55 0.36952 0.00016 0.01944 0.00865 0.02803 0.39755 D56 -1.72121 -0.00011 0.00304 -0.00026 0.00306 -1.71815 D57 0.40234 -0.00008 0.00480 0.00077 0.00604 0.40838 D58 2.44268 -0.00014 0.00414 0.00061 0.00522 2.44790 D59 0.67137 -0.00014 -0.00672 -0.00556 -0.01212 0.65925 D60 -1.44346 -0.00016 -0.00872 -0.00509 -0.01375 -1.45721 D61 2.80418 -0.00013 -0.00821 -0.00557 -0.01375 2.79043 D62 -1.44457 0.00003 -0.00495 -0.00375 -0.00858 -1.45315 D63 2.72380 0.00000 -0.00696 -0.00329 -0.01022 2.71358 D64 0.68825 0.00003 -0.00644 -0.00377 -0.01022 0.67803 D65 2.79008 0.00002 -0.00502 -0.00391 -0.00876 2.78132 D66 0.67525 0.00000 -0.00702 -0.00345 -0.01039 0.66486 D67 -1.36029 0.00002 -0.00651 -0.00393 -0.01039 -1.37068 D68 -1.07434 0.00003 0.00942 -0.00308 0.00633 -1.06800 D69 0.97104 -0.00003 0.00822 -0.00364 0.00457 0.97560 D70 3.09255 0.00013 0.00946 -0.00313 0.00644 3.09899 D71 -3.11170 -0.00003 0.01249 -0.00468 0.00780 -3.10391 D72 -1.06633 -0.00009 0.01130 -0.00524 0.00603 -1.06030 D73 1.05518 0.00006 0.01254 -0.00472 0.00790 1.06308 D74 1.05512 0.00006 0.00867 -0.00404 0.00468 1.05980 D75 3.10049 0.00000 0.00747 -0.00460 0.00291 3.10341 D76 -1.06118 0.00016 0.00871 -0.00408 0.00479 -1.05639 D77 2.48253 0.00004 0.00462 0.00769 0.01228 2.49480 D78 -1.68279 0.00009 0.00549 0.00887 0.01437 -1.66842 D79 0.35888 -0.00002 0.00509 0.00772 0.01285 0.37172 D80 -1.75634 0.00007 0.00171 0.00818 0.00987 -1.74646 D81 0.36154 0.00012 0.00258 0.00936 0.01196 0.37350 D82 2.40320 0.00001 0.00218 0.00820 0.01044 2.41364 D83 0.35541 0.00002 0.00530 0.00836 0.01360 0.36901 D84 2.47328 0.00006 0.00617 0.00954 0.01570 2.48897 D85 -1.76825 -0.00004 0.00577 0.00839 0.01417 -1.75407 D86 0.66366 -0.00018 -0.02235 -0.00469 -0.02715 0.63651 D87 -1.45661 -0.00013 -0.02402 -0.00512 -0.02929 -1.48590 D88 2.79266 -0.00017 -0.02304 -0.00600 -0.02920 2.76346 D89 -1.44856 -0.00006 -0.02190 -0.00466 -0.02655 -1.47511 D90 2.71436 -0.00001 -0.02357 -0.00509 -0.02869 2.68567 D91 0.68044 -0.00005 -0.02259 -0.00597 -0.02860 0.65185 D92 2.78720 -0.00004 -0.02046 -0.00499 -0.02543 2.76178 D93 0.66694 0.00001 -0.02213 -0.00542 -0.02757 0.63937 D94 -1.36698 -0.00003 -0.02115 -0.00630 -0.02747 -1.39446 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.225287 0.001800 NO RMS Displacement 0.035975 0.001200 NO Predicted change in Energy=-6.489536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363831 -1.387126 0.652471 2 6 0 1.440930 -0.811856 1.681533 3 6 0 1.357097 0.517728 1.469048 4 6 0 2.222548 0.853609 0.294878 5 8 0 2.807732 -0.337475 -0.178219 6 1 0 0.962643 -1.439244 2.435034 7 1 0 -0.791706 1.593179 0.214928 8 8 0 2.504552 1.879991 -0.294522 9 8 0 2.779685 -2.501993 0.399579 10 6 0 -1.767460 1.533967 -0.339288 11 6 0 -1.526742 0.854552 -1.671524 12 1 0 -2.118569 2.584742 -0.513739 13 1 0 0.789122 1.277552 2.003421 14 1 0 -2.492905 0.800857 -2.239012 15 1 0 -0.814323 1.466255 -2.284342 16 6 0 -1.580552 -1.261041 -0.301918 17 1 0 -1.713302 -2.346974 -0.546442 18 1 0 -0.876685 -1.205957 0.573069 19 6 0 -2.913756 -0.669153 0.098945 20 1 0 -3.627940 -0.760241 -0.761783 21 1 0 -3.345274 -1.255288 0.951455 22 6 0 -2.788572 0.787690 0.499836 23 1 0 -2.497872 0.856479 1.580915 24 1 0 -3.792783 1.277673 0.400903 25 6 0 -0.967448 -0.542671 -1.489431 26 1 0 0.145251 -0.483169 -1.346950 27 1 0 -1.145710 -1.133272 -2.425762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497215 0.000000 3 C 2.304079 1.349063 0.000000 4 C 2.273483 2.303803 1.496828 0.000000 5 O 1.410270 2.356239 2.355674 1.408879 0.000000 6 H 2.267945 1.090935 2.217761 3.380059 3.383391 7 H 4.362462 3.594410 2.710492 3.104688 4.103406 8 O 3.404505 3.504586 2.506510 1.216709 2.241116 9 O 1.216477 2.508433 3.505173 3.403150 2.240486 10 C 5.155961 4.458740 3.750423 4.096977 4.945768 11 C 5.055950 4.777759 4.277052 4.233665 4.736935 12 H 6.101450 5.387590 4.503804 4.742993 5.737627 13 H 3.377171 2.212259 1.088799 2.270145 3.382699 14 H 6.061009 5.783301 5.352793 5.353400 5.799950 15 H 5.183369 5.099423 4.438772 4.031166 4.561631 16 C 4.060161 3.642141 3.863951 4.392206 4.486124 17 H 4.356801 4.155675 4.657904 5.142224 4.961192 18 H 3.246548 2.599105 2.960346 3.731547 3.859226 19 C 5.354885 4.635540 4.639618 5.360859 5.737791 20 H 6.188248 5.627246 5.608957 6.160296 6.475890 21 H 5.718448 4.861830 5.052107 5.989924 6.322818 22 C 5.594674 4.673718 4.266009 5.015743 5.748424 23 H 5.434329 4.278741 3.871441 4.892470 5.715725 24 H 6.713296 5.779091 5.314106 6.031193 6.819889 25 C 4.049477 3.990959 3.909035 3.912727 4.001670 26 H 3.120403 3.310366 3.224935 2.966098 2.911350 27 H 4.675130 4.864554 4.915220 4.763900 4.616758 6 7 8 9 10 6 H 0.000000 7 H 4.147553 0.000000 8 O 4.565663 3.347703 0.000000 9 O 2.928166 5.436853 4.445140 0.000000 10 C 4.897989 1.123725 4.286236 6.124657 0.000000 11 C 5.321875 2.155122 4.381665 5.839622 1.514729 12 H 5.863582 1.809619 4.681664 7.120528 1.121534 13 H 2.756334 2.407767 2.930218 4.562851 3.477088 14 H 6.229412 3.089285 5.469932 6.758047 2.161637 15 H 5.819969 2.502593 3.891720 5.988933 2.167093 16 C 3.740387 3.005990 5.153077 4.587344 2.801499 17 H 4.107779 4.117503 5.976704 4.594118 3.886842 18 H 2.627634 2.823233 4.659244 3.883150 3.022094 19 C 4.590949 3.103980 6.000917 5.988736 2.521860 20 H 5.635080 3.812712 6.693027 6.740929 2.983835 21 H 4.559933 3.895760 6.752992 6.274868 3.454773 22 C 4.772404 2.171972 5.462718 6.468196 1.517803 23 H 4.239696 2.306436 5.439585 6.366121 2.163254 24 H 5.842380 3.023342 6.364183 7.581769 2.171521 25 C 4.464360 2.738171 4.399077 4.631232 2.505050 26 H 3.985675 2.761987 3.501204 3.750501 2.956803 27 H 5.307175 3.812099 5.190988 5.026399 3.442980 11 12 13 14 15 11 C 0.000000 12 H 2.164320 0.000000 13 H 4.364330 4.061959 0.000000 14 H 1.121783 2.509769 5.384903 0.000000 15 H 1.121279 2.467206 4.581653 1.806225 0.000000 16 C 2.520804 3.889007 4.168259 2.972565 3.457637 17 H 3.398585 4.948447 5.089313 3.658061 4.285928 18 H 3.115521 4.134347 3.314910 3.814088 3.912723 19 C 2.716624 3.405221 4.596519 2.793580 3.827224 20 H 2.801824 3.678129 5.595478 2.430542 3.897680 21 H 3.826030 4.289223 4.961365 3.890160 4.927768 22 C 2.512268 2.169247 3.911602 2.754792 3.479907 23 H 3.394327 2.741959 3.340680 3.820335 4.259856 24 H 3.099827 2.312573 4.854061 2.980971 4.014639 25 C 1.515982 3.472429 4.312628 2.166555 2.165899 26 H 2.165735 3.902717 3.839230 3.066654 2.366377 27 H 2.159978 4.292541 5.401232 2.364458 2.624378 16 17 18 19 20 16 C 0.000000 17 H 1.121011 0.000000 18 H 1.124306 1.804204 0.000000 19 C 1.512764 2.161642 2.159307 0.000000 20 H 2.157331 2.495983 3.090290 1.122145 0.000000 21 H 2.164537 2.469576 2.497907 1.120953 1.805591 22 C 2.509864 3.475200 2.763205 1.516171 2.166173 23 H 2.978325 3.924704 2.810274 2.167197 3.062526 24 H 3.439912 4.284830 3.834277 2.157313 2.352043 25 C 1.517280 2.168187 2.168431 2.515363 2.766772 26 H 2.162307 2.751146 2.291997 3.388617 3.828336 27 H 2.171665 2.308046 3.011752 3.116976 3.011551 21 22 23 24 25 21 H 0.000000 22 C 2.165095 0.000000 23 H 2.360904 1.121593 0.000000 24 H 2.630450 1.121744 1.801840 0.000000 25 C 3.481351 3.007247 3.704975 3.856104 0.000000 26 H 4.250012 3.692292 4.165711 4.654425 1.123361 27 H 4.032191 3.866292 4.673426 4.561763 1.121295 26 27 26 H 0.000000 27 H 1.803622 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433518 0.961766 -0.028260 2 6 0 1.628076 0.757026 -1.273650 3 6 0 1.296056 -0.548594 -1.344987 4 6 0 1.874057 -1.238497 -0.148976 5 8 0 2.548930 -0.279244 0.631614 6 1 0 1.397956 1.583208 -1.947895 7 1 0 -1.185355 -1.392575 -0.654290 8 8 0 1.878854 -2.385006 0.258299 9 8 0 2.970886 1.917165 0.499251 10 6 0 -2.221762 -1.243861 -0.246242 11 6 0 -2.115887 -0.860115 1.215242 12 1 0 -2.761909 -2.222515 -0.337434 13 1 0 0.717823 -1.083760 -2.096471 14 1 0 -3.146222 -0.720825 1.636438 15 1 0 -1.630928 -1.691769 1.790075 16 6 0 -1.586135 1.428935 0.301971 17 1 0 -1.584601 2.462355 0.736375 18 1 0 -0.756090 1.390737 -0.455413 19 6 0 -2.904220 1.179208 -0.397129 20 1 0 -3.735987 1.256610 0.352125 21 1 0 -3.077946 1.973479 -1.168808 22 6 0 -2.944713 -0.184678 -1.058153 23 1 0 -2.481434 -0.122228 -2.077683 24 1 0 -4.015811 -0.483829 -1.205012 25 6 0 -1.316769 0.415088 1.398189 26 1 0 -0.220572 0.169777 1.408917 27 1 0 -1.561616 0.860348 2.397737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1683974 0.4810526 0.4213071 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 477.7902223100 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177908924705 A.U. after 13 cycles Convg = 0.7162D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214760 0.000430919 -0.000925513 2 6 0.000392400 -0.000663878 0.000243025 3 6 0.000785177 -0.001123406 0.000491631 4 6 -0.000217772 0.000456995 -0.000494114 5 8 0.000156808 -0.000321483 0.000530196 6 1 -0.000004223 0.000269075 -0.000213861 7 1 -0.000471061 0.000140878 0.000273698 8 8 0.000018161 -0.000020564 0.000034354 9 8 0.000004333 -0.000194433 0.000294860 10 6 -0.000512253 -0.000279574 -0.001134272 11 6 0.000190035 0.000331713 0.000278653 12 1 0.000542035 -0.000283689 0.000369694 13 1 -0.000630567 0.001324521 0.000273317 14 1 -0.000114080 0.000091000 0.000042948 15 1 -0.000003687 -0.000004530 0.000099004 16 6 0.000144178 -0.000792864 0.000120262 17 1 0.000021346 -0.000248762 0.000000335 18 1 -0.000143187 0.000298001 -0.000130270 19 6 -0.000148174 0.000141579 0.000278780 20 1 -0.000059921 0.000031933 -0.000053877 21 1 -0.000060059 -0.000145669 0.000139759 22 6 0.000166633 0.000139448 -0.000129815 23 1 0.000013384 0.000055066 0.000005101 24 1 0.000125745 0.000067429 -0.000048433 25 6 0.000083123 0.000334335 -0.000147396 26 1 -0.000050567 -0.000129880 -0.000199453 27 1 -0.000013044 0.000095839 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324521 RMS 0.000373141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001016874 RMS 0.000159662 Search for a local minimum. Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -1.07D-04 DEPred=-6.49D-05 R= 1.65D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D+00 8.1732D-01 Trust test= 1.65D+00 RLast= 2.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00058 0.00427 0.00469 0.00566 0.00728 Eigenvalues --- 0.00865 0.01034 0.01238 0.01797 0.01864 Eigenvalues --- 0.02328 0.02822 0.03213 0.03393 0.03683 Eigenvalues --- 0.04074 0.04194 0.04305 0.04464 0.04670 Eigenvalues --- 0.04803 0.05095 0.05223 0.05465 0.05511 Eigenvalues --- 0.05782 0.06263 0.06740 0.07841 0.08172 Eigenvalues --- 0.08338 0.08511 0.08562 0.08867 0.08954 Eigenvalues --- 0.09915 0.11851 0.12096 0.12404 0.14052 Eigenvalues --- 0.15323 0.18392 0.18854 0.19873 0.20727 Eigenvalues --- 0.22085 0.24463 0.24692 0.24740 0.25625 Eigenvalues --- 0.26458 0.27949 0.29209 0.29668 0.29960 Eigenvalues --- 0.30574 0.30935 0.31020 0.31101 0.31170 Eigenvalues --- 0.31194 0.31281 0.31451 0.31992 0.32323 Eigenvalues --- 0.33563 0.36591 0.39873 0.43839 0.45867 Eigenvalues --- 0.46705 0.57950 0.77535 0.96815 0.98940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.27243734D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09629 1.51628 -1.33608 -0.66018 0.38369 Iteration 1 RMS(Cart)= 0.03678222 RMS(Int)= 0.00103117 Iteration 2 RMS(Cart)= 0.00067514 RMS(Int)= 0.00088339 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00088339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82933 -0.00002 -0.00126 0.00047 -0.00072 2.82860 R2 2.66502 -0.00029 0.00054 -0.00076 0.00001 2.66503 R3 2.29881 0.00012 -0.00042 0.00028 -0.00014 2.29867 R4 2.54936 0.00022 -0.00050 0.00059 -0.00010 2.54926 R5 2.06157 -0.00030 -0.00098 0.00087 -0.00011 2.06146 R6 6.88265 0.00010 0.06594 0.02035 0.08490 6.96755 R7 2.82860 0.00027 0.00010 -0.00017 -0.00025 2.82835 R8 5.12209 0.00027 0.04561 0.01583 0.06437 5.18646 R9 7.08727 0.00013 0.06859 0.02117 0.08901 7.17629 R10 2.05753 0.00102 -0.00096 0.00185 -0.00257 2.05496 R11 2.66240 0.00021 -0.00076 0.00024 -0.00046 2.66194 R12 2.29925 -0.00003 0.00058 -0.00038 0.00020 2.29945 R13 2.12353 -0.00004 0.00032 -0.00122 0.00093 2.12446 R14 2.86242 -0.00040 0.00006 -0.00028 0.00016 2.86259 R15 2.11939 -0.00049 -0.00051 0.00043 -0.00008 2.11932 R16 6.57074 -0.00007 0.07923 0.02036 0.10000 6.67074 R17 2.86823 -0.00021 0.00062 -0.00063 0.00014 2.86837 R18 2.11986 0.00007 0.00049 0.00000 0.00049 2.12036 R19 2.11891 -0.00006 -0.00089 0.00036 -0.00053 2.11838 R20 2.86479 0.00011 -0.00002 0.00013 0.00010 2.86489 R21 2.11840 0.00024 0.00058 -0.00038 0.00020 2.11861 R22 2.12463 -0.00018 -0.00001 -0.00006 -0.00007 2.12456 R23 2.85871 0.00036 -0.00061 0.00002 -0.00102 2.85769 R24 2.86724 0.00047 0.00065 -0.00080 -0.00011 2.86714 R25 2.12055 0.00008 0.00099 -0.00055 0.00044 2.12098 R26 2.11829 0.00021 -0.00035 0.00046 0.00011 2.11841 R27 2.86515 0.00018 -0.00034 0.00020 -0.00008 2.86507 R28 2.11950 0.00001 -0.00066 0.00033 -0.00033 2.11918 R29 2.11979 -0.00008 0.00000 0.00028 0.00027 2.12006 R30 2.12285 -0.00008 -0.00165 -0.00003 -0.00168 2.12117 R31 2.11894 -0.00005 -0.00003 0.00023 0.00020 2.11914 A1 1.88904 0.00007 -0.00025 0.00023 0.00005 1.88909 A2 2.35426 -0.00037 0.00182 -0.00140 0.00038 2.35465 A3 2.03988 0.00031 -0.00158 0.00118 -0.00043 2.03945 A4 1.88465 0.00000 0.00070 -0.00045 -0.00009 1.88456 A5 2.12234 0.00014 -0.00076 0.00130 0.00068 2.12302 A6 2.27619 -0.00014 0.00011 -0.00085 -0.00059 2.27560 A7 1.88471 -0.00005 -0.00055 0.00016 0.00017 1.88488 A8 2.10969 0.00000 -0.04121 -0.01046 -0.05034 2.05934 A9 2.26906 0.00028 -0.00164 0.00208 0.00090 2.26996 A10 1.57718 -0.00007 0.03346 0.00601 0.04044 1.61763 A11 2.12941 -0.00023 0.00228 -0.00224 -0.00109 2.12833 A12 1.08902 -0.00008 0.01147 0.00114 0.01256 1.10157 A13 1.89005 -0.00017 0.00024 -0.00012 -0.00019 1.88986 A14 2.35083 0.00008 -0.00041 0.00013 -0.00013 2.35070 A15 2.04230 0.00008 0.00015 0.00000 0.00031 2.04262 A16 1.87622 0.00015 -0.00017 0.00020 0.00011 1.87634 A17 2.68073 -0.00014 0.03143 0.00973 0.03696 2.71770 A18 1.89591 0.00025 0.00058 0.00268 0.00473 1.90064 A19 1.87463 -0.00022 -0.00035 -0.00179 -0.00420 1.87043 A20 0.25819 0.00005 -0.01528 -0.00592 -0.01787 0.24032 A21 1.91496 -0.00014 0.00319 -0.00183 0.00262 1.91758 A22 1.91047 -0.00001 -0.00003 0.00025 0.00024 1.91071 A23 2.02936 0.00032 0.00884 0.00520 0.01332 2.04267 A24 1.95263 0.00000 -0.00183 0.00023 -0.00275 1.94988 A25 1.98676 -0.00025 -0.02123 -0.00988 -0.03006 1.95670 A26 1.91351 0.00011 -0.00147 0.00038 -0.00066 1.91285 A27 1.65681 -0.00019 0.01759 0.00419 0.02159 1.67840 A28 1.90660 -0.00021 -0.00113 -0.00148 -0.00260 1.90400 A29 1.91449 -0.00004 0.00106 0.00058 0.00123 1.91571 A30 1.94592 0.00023 0.00023 0.00065 0.00155 1.94747 A31 1.87219 0.00007 0.00058 -0.00013 0.00056 1.87276 A32 1.91176 0.00001 -0.00136 0.00022 -0.00174 1.91003 A33 1.91139 -0.00007 0.00064 0.00014 0.00094 1.91233 A34 1.67533 -0.00010 -0.00359 0.00051 -0.00305 1.67228 A35 1.86644 0.00003 -0.00177 0.00075 -0.00106 1.86538 A36 1.90970 0.00005 -0.00113 0.00026 -0.00081 1.90889 A37 1.91322 0.00021 -0.00111 0.00006 -0.00088 1.91234 A38 1.90323 0.00006 0.00065 0.00045 0.00118 1.90440 A39 1.91021 -0.00008 0.00088 -0.00060 0.00024 1.91045 A40 1.95872 -0.00025 0.00228 -0.00084 0.00123 1.95995 A41 1.90275 -0.00004 -0.00193 0.00030 -0.00182 1.90092 A42 1.91368 -0.00001 -0.00025 -0.00048 -0.00064 1.91304 A43 1.95331 0.00007 0.00438 -0.00087 0.00369 1.95700 A44 1.87120 0.00001 0.00022 -0.00014 0.00010 1.87129 A45 1.91066 -0.00012 -0.00130 0.00018 -0.00127 1.90939 A46 1.91041 0.00008 -0.00130 0.00104 -0.00021 1.91020 A47 1.96255 0.00015 0.00116 -0.00034 0.00072 1.96327 A48 1.90536 -0.00011 0.00038 -0.00016 0.00009 1.90545 A49 1.91637 -0.00009 -0.00059 -0.00068 -0.00108 1.91529 A50 1.91260 0.00003 0.00083 0.00027 0.00153 1.91414 A51 1.89914 -0.00003 -0.00140 0.00071 -0.00106 1.89808 A52 1.86528 0.00004 -0.00047 0.00024 -0.00024 1.86504 A53 1.96200 0.00004 -0.00009 -0.00009 -0.00065 1.96135 A54 1.90906 -0.00002 -0.00004 0.00150 0.00159 1.91065 A55 1.90339 -0.00002 0.00021 -0.00027 0.00009 1.90348 A56 1.90292 -0.00001 0.00172 -0.00109 0.00096 1.90388 A57 1.91765 0.00006 -0.00114 0.00042 -0.00078 1.91686 A58 1.86636 -0.00005 -0.00068 -0.00048 -0.00123 1.86513 D1 -0.00826 0.00012 0.00212 0.00068 0.00297 -0.00528 D2 3.13235 0.00004 0.00792 -0.00075 0.00712 3.13947 D3 3.13743 -0.00009 0.00372 -0.00181 0.00208 3.13951 D4 -0.00515 -0.00017 0.00952 -0.00323 0.00623 0.00108 D5 0.01352 -0.00018 -0.00333 -0.00111 -0.00431 0.00921 D6 -3.13133 -0.00002 -0.00459 0.00086 -0.00360 -3.13493 D7 -0.00022 -0.00001 -0.00007 0.00002 -0.00044 -0.00066 D8 1.77391 -0.00013 0.02406 0.00289 0.02665 1.80057 D9 3.14031 -0.00011 0.00951 -0.00230 0.00703 -3.13584 D10 -3.14071 0.00008 -0.00656 0.00161 -0.00508 3.13740 D11 -1.36658 -0.00003 0.01757 0.00448 0.02202 -1.34456 D12 -0.00017 -0.00002 0.00303 -0.00071 0.00240 0.00222 D13 0.00864 -0.00011 -0.00198 -0.00071 -0.00223 0.00641 D14 -3.13251 0.00000 0.00186 -0.00385 -0.00128 -3.13379 D15 -2.13454 -0.00007 0.02964 0.00813 0.03584 -2.09870 D16 1.00750 0.00003 0.03348 0.00499 0.03679 1.04429 D17 -3.13200 -0.00001 -0.01066 0.00138 -0.00897 -3.14097 D18 0.01004 0.00009 -0.00682 -0.00176 -0.00803 0.00201 D19 -0.09591 0.00015 -0.00077 -0.00469 -0.00471 -0.10062 D20 1.84701 0.00004 0.01339 -0.00314 0.00775 1.85475 D21 -2.22841 -0.00016 -0.01341 -0.01012 -0.02260 -2.25101 D22 -1.77893 0.00015 0.03613 0.01012 0.04640 -1.73253 D23 1.36147 0.00003 0.04688 0.00752 0.05478 1.41625 D24 0.11463 0.00002 -0.01030 -0.00357 -0.01208 0.10255 D25 -0.01365 0.00018 0.00327 0.00112 0.00405 -0.00960 D26 3.12758 0.00009 0.00021 0.00363 0.00330 3.13088 D27 -1.12133 0.00004 -0.00387 -0.00213 -0.00624 -1.12757 D28 3.09704 0.00004 -0.00393 -0.00289 -0.00673 3.09031 D29 1.03556 0.00025 0.05280 0.02191 0.07845 1.11401 D30 1.01817 0.00011 -0.00378 -0.00128 -0.00494 1.01323 D31 -3.13003 0.00008 -0.00631 -0.00056 -0.00521 -3.13524 D32 -1.08252 0.00002 -0.00566 -0.00125 -0.00534 -1.08786 D33 1.03775 0.00006 -0.00398 -0.00025 -0.00228 1.03546 D34 -1.08802 -0.00005 -0.00642 -0.00103 -0.00742 -1.09544 D35 0.95949 -0.00011 -0.00576 -0.00172 -0.00755 0.95194 D36 3.07976 -0.00007 -0.00409 -0.00073 -0.00450 3.07526 D37 2.91364 0.00003 0.01602 0.00819 0.02342 2.93707 D38 -1.32203 -0.00003 0.01668 0.00750 0.02330 -1.29874 D39 0.79824 0.00001 0.01835 0.00849 0.02635 0.82458 D40 1.03662 0.00008 -0.00953 -0.00022 -0.00992 1.02670 D41 3.08413 0.00002 -0.00888 -0.00091 -0.01005 3.07408 D42 -1.07879 0.00006 -0.00720 0.00008 -0.00699 -1.08578 D43 -1.27818 0.00006 0.04812 0.01447 0.06570 -1.21248 D44 -0.20143 -0.00008 -0.01581 -0.01207 -0.02828 -0.22971 D45 -2.44644 -0.00012 -0.00320 -0.00771 -0.01185 -2.45829 D46 1.84698 -0.00008 -0.00529 -0.00745 -0.01319 1.83379 D47 -1.71369 -0.00017 0.01926 0.00401 0.02119 -1.69250 D48 0.41283 -0.00011 0.02136 0.00401 0.02368 0.43652 D49 2.45236 -0.00017 0.02068 0.00381 0.02282 2.47518 D50 0.39179 0.00005 0.02096 0.00630 0.02713 0.41892 D51 2.51832 0.00012 0.02305 0.00630 0.02962 2.54794 D52 -1.72534 0.00005 0.02238 0.00611 0.02876 -1.69658 D53 2.51469 0.00012 0.01866 0.00703 0.02515 2.53983 D54 -1.64197 0.00018 0.02075 0.00704 0.02764 -1.61433 D55 0.39755 0.00011 0.02007 0.00684 0.02678 0.42433 D56 -1.71815 -0.00021 0.00280 -0.00184 0.00156 -1.71659 D57 0.40838 -0.00014 0.00489 -0.00183 0.00405 0.41243 D58 2.44790 -0.00021 0.00421 -0.00203 0.00319 2.45109 D59 0.65925 -0.00013 -0.00696 -0.00936 -0.01599 0.64326 D60 -1.45721 -0.00013 -0.00905 -0.00896 -0.01789 -1.47509 D61 2.79043 -0.00004 -0.00833 -0.00907 -0.01736 2.77308 D62 -1.45315 -0.00002 -0.00476 -0.00807 -0.01257 -1.46571 D63 2.71358 -0.00002 -0.00685 -0.00767 -0.01446 2.69912 D64 0.67803 0.00006 -0.00613 -0.00778 -0.01393 0.66411 D65 2.78132 -0.00007 -0.00504 -0.00811 -0.01278 2.76854 D66 0.66486 -0.00007 -0.00713 -0.00771 -0.01467 0.65018 D67 -1.37068 0.00001 -0.00641 -0.00783 -0.01415 -1.38483 D68 -1.06800 0.00000 0.00846 -0.00454 0.00391 -1.06409 D69 0.97560 -0.00002 0.00745 -0.00481 0.00261 0.97822 D70 3.09899 0.00013 0.00855 -0.00441 0.00436 3.10335 D71 -3.10391 -0.00010 0.01085 -0.00584 0.00497 -3.09894 D72 -1.06030 -0.00011 0.00985 -0.00611 0.00367 -1.05663 D73 1.06308 0.00003 0.01095 -0.00571 0.00542 1.06850 D74 1.05980 0.00013 0.00778 -0.00484 0.00305 1.06285 D75 3.10341 0.00012 0.00678 -0.00511 0.00175 3.10515 D76 -1.05639 0.00026 0.00788 -0.00471 0.00350 -1.05290 D77 2.49480 0.00008 0.00549 0.01092 0.01633 2.51114 D78 -1.66842 0.00007 0.00657 0.01201 0.01858 -1.64984 D79 0.37172 0.00003 0.00609 0.01103 0.01721 0.38893 D80 -1.74646 0.00018 0.00322 0.01151 0.01469 -1.73177 D81 0.37350 0.00017 0.00429 0.01259 0.01694 0.39044 D82 2.41364 0.00014 0.00382 0.01162 0.01557 2.42921 D83 0.36901 0.00003 0.00617 0.01111 0.01716 0.38617 D84 2.48897 0.00002 0.00725 0.01219 0.01941 2.50838 D85 -1.75407 -0.00001 0.00678 0.01122 0.01803 -1.73604 D86 0.63651 -0.00009 -0.02204 -0.00464 -0.02692 0.60960 D87 -1.48590 -0.00008 -0.02388 -0.00440 -0.02859 -1.51449 D88 2.76346 -0.00013 -0.02300 -0.00524 -0.02855 2.73491 D89 -1.47511 -0.00001 -0.02160 -0.00457 -0.02616 -1.50127 D90 2.68567 0.00000 -0.02344 -0.00433 -0.02784 2.65783 D91 0.65185 -0.00004 -0.02255 -0.00517 -0.02780 0.62405 D92 2.76178 0.00000 -0.02035 -0.00511 -0.02542 2.73635 D93 0.63937 0.00001 -0.02219 -0.00487 -0.02710 0.61227 D94 -1.39446 -0.00003 -0.02130 -0.00570 -0.02706 -1.42151 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.229308 0.001800 NO RMS Displacement 0.037255 0.001200 NO Predicted change in Energy=-6.825211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388692 -1.381562 0.677868 2 6 0 1.453828 -0.792713 1.687718 3 6 0 1.405158 0.539757 1.482832 4 6 0 2.307213 0.864096 0.333397 5 8 0 2.879573 -0.336142 -0.131456 6 1 0 0.945672 -1.413090 2.427260 7 1 0 -0.798756 1.567764 0.210613 8 8 0 2.625896 1.887923 -0.241805 9 8 0 2.784524 -2.503787 0.425749 10 6 0 -1.778095 1.523012 -0.339620 11 6 0 -1.556956 0.855619 -1.681392 12 1 0 -2.116790 2.580173 -0.499132 13 1 0 0.846811 1.309106 2.010921 14 1 0 -2.531385 0.815249 -2.236229 15 1 0 -0.847915 1.467927 -2.297006 16 6 0 -1.599757 -1.267110 -0.323509 17 1 0 -1.734722 -2.353385 -0.565784 18 1 0 -0.880265 -1.211890 0.538617 19 6 0 -2.926866 -0.679136 0.100628 20 1 0 -3.655646 -0.776603 -0.747374 21 1 0 -3.339951 -1.265419 0.962198 22 6 0 -2.805232 0.779753 0.494948 23 1 0 -2.524636 0.855938 1.578020 24 1 0 -3.809017 1.268305 0.383752 25 6 0 -1.008605 -0.548759 -1.522041 26 1 0 0.107323 -0.504187 -1.409512 27 1 0 -1.218303 -1.132026 -2.456581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496833 0.000000 3 C 2.303643 1.349008 0.000000 4 C 2.273384 2.303794 1.496696 0.000000 5 O 1.410274 2.355971 2.355212 1.408636 0.000000 6 H 2.267966 1.090877 2.217359 3.379886 3.383314 7 H 4.367686 3.581595 2.744554 3.187047 4.155956 8 O 3.404643 3.504655 2.506417 1.216815 2.241203 9 O 1.216404 2.508205 3.504745 3.402792 2.240134 10 C 5.180149 4.462959 3.797528 4.192477 5.019328 11 C 5.112654 4.809649 4.345826 4.357895 4.848235 12 H 6.113922 5.376615 4.527206 4.817658 5.796872 13 H 3.375518 2.211464 1.087440 2.268236 3.380642 14 H 6.125773 5.819348 5.422515 5.478813 5.918972 15 H 5.238806 5.127039 4.497222 4.151923 4.673161 16 C 4.113828 3.687067 3.944255 4.498664 4.579080 17 H 4.415162 4.204856 4.735603 5.243849 5.054664 18 H 3.276318 2.635172 3.030341 3.809442 3.918203 19 C 5.392751 4.660712 4.707719 5.461806 5.821189 20 H 6.239496 5.660093 5.684924 6.278188 6.578940 21 H 5.736870 4.871359 5.103506 6.068005 6.382954 22 C 5.628640 4.694138 4.331384 5.115692 5.827058 23 H 5.473342 4.307930 3.943642 4.989581 5.792136 24 H 6.746843 5.800487 5.378324 6.129778 6.897602 25 C 4.132165 4.052856 4.005044 4.053821 4.134835 26 H 3.214279 3.389565 3.337641 3.122411 3.057292 27 H 4.785128 4.942734 5.019599 4.919120 4.778307 6 7 8 9 10 6 H 0.000000 7 H 4.103906 0.000000 8 O 4.565495 3.469211 0.000000 9 O 2.928659 5.428049 4.444987 0.000000 10 C 4.867774 1.124217 4.420166 6.133383 0.000000 11 C 5.318948 2.159097 4.542501 5.879975 1.514816 12 H 5.821391 1.807186 4.799844 7.122144 1.121494 13 H 2.755624 2.452735 2.928301 4.561322 3.530005 14 H 6.229249 3.091167 5.632575 6.808892 2.159976 15 H 5.816863 2.510086 4.058031 6.031792 2.167862 16 C 3.750633 2.993893 5.274187 4.616565 2.795862 17 H 4.126376 4.105390 6.091686 4.629184 3.883231 18 H 2.634673 2.800126 4.744583 3.887469 3.009499 19 C 4.576948 3.096693 6.127007 6.004584 2.522488 20 H 5.626326 3.817802 6.842008 6.770168 2.996613 21 H 4.531531 3.879366 6.854525 6.271405 3.451010 22 C 4.755173 2.174339 5.591779 6.483193 1.517876 23 H 4.232344 2.314122 5.559203 6.387697 2.163251 24 H 5.828625 3.030069 6.494871 7.596395 2.170895 25 C 4.490350 2.743319 4.559169 4.690826 2.506485 26 H 4.031098 2.781864 3.664552 3.812347 2.967996 27 H 5.349176 3.818220 5.366860 5.119782 3.441528 11 12 13 14 15 11 C 0.000000 12 H 2.164541 0.000000 13 H 4.429100 4.086430 0.000000 14 H 1.122045 2.510847 5.449256 0.000000 15 H 1.121000 2.465662 4.632014 1.806586 0.000000 16 C 2.520250 3.885840 4.251135 2.977020 3.455486 17 H 3.402042 4.948779 5.168903 3.669509 4.287887 18 H 3.108206 4.121367 3.392034 3.812513 3.901695 19 C 2.721713 3.411603 4.673646 2.801872 3.831522 20 H 2.817985 3.701034 5.677191 2.452477 3.914413 21 H 3.829679 4.291875 5.025632 3.900371 4.929892 22 C 2.510060 2.168792 3.989462 2.745101 3.478459 23 H 3.400025 2.730181 3.429201 3.814472 4.266351 24 H 3.083327 2.316055 4.932148 2.949898 3.999304 25 C 1.516035 3.473419 4.401825 2.165511 2.166429 26 H 2.166291 3.910083 3.941350 3.063845 2.364182 27 H 2.160171 4.291772 5.493851 2.358944 2.631046 16 17 18 19 20 16 C 0.000000 17 H 1.121118 0.000000 18 H 1.124268 1.803554 0.000000 19 C 1.512225 2.160652 2.159684 0.000000 20 H 2.155676 2.491819 3.089658 1.122376 0.000000 21 H 2.163636 2.468837 2.496465 1.121013 1.805891 22 C 2.512507 3.476736 2.770207 1.516127 2.165367 23 H 2.996423 3.939494 2.839054 2.168163 3.058077 24 H 3.436478 4.280298 3.840955 2.156589 2.341926 25 C 1.517224 2.167567 2.168531 2.515905 2.767462 26 H 2.162307 2.743089 2.295948 3.393734 3.830479 27 H 2.171117 2.309442 3.015271 3.108635 2.998059 21 22 23 24 25 21 H 0.000000 22 C 2.164943 0.000000 23 H 2.354598 1.121420 0.000000 24 H 2.640906 1.121888 1.801654 0.000000 25 C 3.481411 3.010159 3.725843 3.843966 0.000000 26 H 4.253020 3.709237 4.207434 4.657815 1.122472 27 H 4.025821 3.858078 4.683643 4.532204 1.121400 26 27 26 H 0.000000 27 H 1.802170 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.429092 0.996402 -0.035133 2 6 0 1.621668 0.745843 -1.270365 3 6 0 1.345955 -0.573471 -1.327064 4 6 0 1.965109 -1.227048 -0.131411 5 8 0 2.607846 -0.233056 0.632215 6 1 0 1.352449 1.554056 -1.951779 7 1 0 -1.178535 -1.393049 -0.628624 8 8 0 2.022606 -2.368606 0.285932 9 8 0 2.928172 1.978828 0.480033 10 6 0 -2.225779 -1.267292 -0.239615 11 6 0 -2.162278 -0.869488 1.220655 12 1 0 -2.735774 -2.261606 -0.334450 13 1 0 0.790144 -1.141008 -2.069696 14 1 0 -3.206222 -0.749570 1.614082 15 1 0 -1.673740 -1.684975 1.814752 16 6 0 -1.650154 1.416608 0.291594 17 1 0 -1.670572 2.457501 0.707564 18 1 0 -0.799669 1.375080 -0.442523 19 6 0 -2.946724 1.141936 -0.436614 20 1 0 -3.797597 1.228378 0.290208 21 1 0 -3.105904 1.919898 -1.227884 22 6 0 -2.964593 -0.234758 -1.071465 23 1 0 -2.503226 -0.185695 -2.092404 24 1 0 -4.031087 -0.553591 -1.211354 25 6 0 -1.398753 0.426041 1.412996 26 1 0 -0.299247 0.207443 1.469957 27 1 0 -1.691273 0.881174 2.395250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1594377 0.4677818 0.4104308 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 475.5885412103 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177993004463 A.U. after 13 cycles Convg = 0.7194D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031348 0.000407114 -0.001023760 2 6 0.000246738 -0.000589534 0.000448649 3 6 0.001248702 -0.001486221 0.000295195 4 6 -0.000025226 0.000712209 -0.000603698 5 8 0.000199374 -0.000364520 0.000299475 6 1 -0.000145093 0.000174115 -0.000310159 7 1 -0.000826391 -0.000394799 0.000006481 8 8 -0.000031855 -0.000215739 0.000112373 9 8 0.000034901 -0.000394878 0.000286302 10 6 -0.000294847 -0.000173647 -0.000948420 11 6 0.000072189 0.000282682 0.000422836 12 1 0.000350425 -0.000218291 0.000235121 13 1 -0.001355543 0.001921054 0.000595037 14 1 -0.000023329 0.000174015 -0.000030369 15 1 0.000077241 0.000030001 0.000108368 16 6 0.000750145 -0.000922235 0.000258030 17 1 0.000034180 -0.000283822 -0.000013552 18 1 -0.000152591 0.000441445 -0.000107984 19 6 -0.000493107 0.000170397 0.000119995 20 1 -0.000075876 0.000022960 0.000007843 21 1 -0.000095213 -0.000141471 0.000113587 22 6 0.000481153 0.000305017 -0.000089154 23 1 0.000092412 0.000005106 0.000039406 24 1 0.000162067 0.000112501 -0.000007561 25 6 -0.000170553 0.000397464 -0.000027708 26 1 0.000061330 -0.000103840 -0.000160260 27 1 -0.000089886 0.000132918 -0.000026074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921054 RMS 0.000475333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001679096 RMS 0.000214523 Search for a local minimum. Step number 27 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -8.41D-05 DEPred=-6.83D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D+00 8.4119D-01 Trust test= 1.23D+00 RLast= 2.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00021 0.00427 0.00462 0.00570 0.00774 Eigenvalues --- 0.00858 0.01043 0.01260 0.01815 0.01894 Eigenvalues --- 0.02289 0.02680 0.03219 0.03381 0.03616 Eigenvalues --- 0.04051 0.04145 0.04265 0.04465 0.04645 Eigenvalues --- 0.04810 0.05105 0.05211 0.05475 0.05557 Eigenvalues --- 0.05733 0.06197 0.07042 0.07851 0.08195 Eigenvalues --- 0.08354 0.08491 0.08568 0.08888 0.08964 Eigenvalues --- 0.09882 0.11877 0.12073 0.12316 0.14327 Eigenvalues --- 0.15590 0.18512 0.18909 0.19950 0.21405 Eigenvalues --- 0.22073 0.24462 0.24725 0.24775 0.25606 Eigenvalues --- 0.26726 0.28063 0.29363 0.29723 0.29999 Eigenvalues --- 0.30572 0.30947 0.31043 0.31101 0.31177 Eigenvalues --- 0.31199 0.31370 0.31463 0.31986 0.32484 Eigenvalues --- 0.33543 0.38612 0.40058 0.43951 0.45503 Eigenvalues --- 0.48582 0.57972 0.78401 0.96810 0.99610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.93451516D-05. DidBck=F Rises=F RFO-DIIS coefs: -0.17362 2.02051 0.26556 -0.87553 -0.23693 Iteration 1 RMS(Cart)= 0.01738579 RMS(Int)= 0.00133976 Iteration 2 RMS(Cart)= 0.00014041 RMS(Int)= 0.00133348 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00133348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82860 0.00029 -0.00016 -0.00037 -0.00041 2.82819 R2 2.66503 -0.00019 0.00091 -0.00098 0.00029 2.66532 R3 2.29867 0.00032 -0.00005 -0.00010 -0.00015 2.29852 R4 2.54926 0.00036 0.00025 -0.00024 -0.00032 2.54893 R5 2.06146 -0.00024 0.00033 -0.00026 0.00007 2.06153 R6 6.96755 -0.00024 0.01679 0.02468 0.03931 7.00685 R7 2.82835 0.00051 -0.00075 0.00053 -0.00052 2.82783 R8 5.18646 0.00058 0.00909 0.01767 0.03126 5.21771 R9 7.17629 0.00023 0.02014 0.02358 0.04267 7.21896 R10 2.05496 0.00168 -0.00029 0.00176 -0.00354 2.05142 R11 2.66194 0.00039 -0.00053 0.00019 -0.00024 2.66169 R12 2.29945 -0.00024 0.00023 -0.00003 0.00020 2.29965 R13 2.12446 -0.00025 -0.00126 -0.00026 0.00141 2.12588 R14 2.86259 -0.00061 0.00128 -0.00160 0.00026 2.86284 R15 2.11932 -0.00035 0.00117 -0.00116 0.00001 2.11933 R16 6.67074 -0.00027 0.02638 0.02312 0.04987 6.72061 R17 2.86837 -0.00043 0.00037 -0.00022 0.00037 2.86874 R18 2.12036 0.00003 -0.00030 0.00032 0.00002 2.12038 R19 2.11838 0.00001 0.00004 -0.00031 -0.00027 2.11811 R20 2.86489 -0.00001 0.00020 -0.00022 -0.00003 2.86486 R21 2.11861 0.00027 0.00008 0.00011 0.00019 2.11879 R22 2.12456 -0.00016 0.00021 -0.00017 0.00004 2.12460 R23 2.85769 0.00056 -0.00064 0.00042 -0.00087 2.85682 R24 2.86714 0.00038 -0.00067 0.00075 0.00015 2.86729 R25 2.12098 0.00004 0.00027 -0.00013 0.00013 2.12112 R26 2.11841 0.00020 -0.00026 0.00023 -0.00003 2.11838 R27 2.86507 0.00024 -0.00007 -0.00021 -0.00019 2.86488 R28 2.11918 0.00006 -0.00027 -0.00001 -0.00028 2.11890 R29 2.12006 -0.00010 0.00022 -0.00005 0.00017 2.12023 R30 2.12117 0.00004 -0.00041 -0.00040 -0.00081 2.12035 R31 2.11914 -0.00003 0.00018 -0.00005 0.00013 2.11927 A1 1.88909 0.00005 -0.00039 0.00033 0.00003 1.88911 A2 2.35465 -0.00041 0.00216 -0.00149 0.00062 2.35526 A3 2.03945 0.00036 -0.00177 0.00117 -0.00064 2.03880 A4 1.88456 0.00006 0.00030 -0.00002 -0.00029 1.88427 A5 2.12302 0.00006 -0.00083 0.00084 0.00025 2.12328 A6 2.27560 -0.00012 0.00060 -0.00081 0.00002 2.27562 A7 1.88488 -0.00016 -0.00032 -0.00004 0.00054 1.88541 A8 2.05934 0.00010 -0.01326 -0.01217 -0.02358 2.03576 A9 2.26996 0.00032 -0.00525 0.00422 -0.00047 2.26950 A10 1.61763 0.00002 0.01134 0.00707 0.01983 1.63746 A11 2.12833 -0.00016 0.00573 -0.00416 -0.00011 2.12822 A12 1.10157 -0.00019 0.00569 0.00132 0.00670 1.10827 A13 1.88986 -0.00007 0.00062 -0.00037 -0.00027 1.88959 A14 2.35070 0.00006 0.00002 -0.00017 0.00011 2.35082 A15 2.04262 0.00000 -0.00064 0.00054 0.00016 2.04278 A16 1.87634 0.00012 -0.00026 0.00017 0.00001 1.87635 A17 2.71770 -0.00018 0.01304 0.00996 0.01659 2.73428 A18 1.90064 0.00022 -0.00385 0.00396 0.00237 1.90301 A19 1.87043 -0.00016 0.00388 -0.00329 -0.00255 1.86789 A20 0.24032 0.00012 -0.00679 -0.00606 -0.00779 0.23253 A21 1.91758 -0.00020 0.00230 -0.00164 0.00255 1.92013 A22 1.91071 -0.00008 -0.00023 0.00028 0.00007 1.91078 A23 2.04267 0.00037 0.00072 0.00595 0.00554 2.04821 A24 1.94988 0.00013 -0.00048 0.00004 -0.00218 1.94769 A25 1.95670 -0.00021 -0.00383 -0.01147 -0.01375 1.94295 A26 1.91285 0.00007 -0.00143 0.00053 -0.00026 1.91258 A27 1.67840 -0.00031 0.00654 0.00497 0.01134 1.68974 A28 1.90400 -0.00015 0.00159 -0.00233 -0.00073 1.90327 A29 1.91571 -0.00003 0.00042 0.00066 0.00045 1.91617 A30 1.94747 0.00011 -0.00183 0.00108 0.00030 1.94777 A31 1.87276 0.00003 -0.00011 0.00033 0.00040 1.87316 A32 1.91003 0.00007 0.00018 -0.00023 -0.00095 1.90908 A33 1.91233 -0.00004 -0.00017 0.00044 0.00052 1.91284 A34 1.67228 -0.00008 -0.00253 0.00039 -0.00200 1.67027 A35 1.86538 0.00006 -0.00250 0.00139 -0.00115 1.86424 A36 1.90889 0.00008 -0.00155 0.00077 -0.00069 1.90820 A37 1.91234 0.00023 -0.00166 0.00090 -0.00051 1.91183 A38 1.90440 0.00005 0.00153 -0.00071 0.00090 1.90530 A39 1.91045 -0.00010 0.00199 -0.00115 0.00073 1.91118 A40 1.95995 -0.00029 0.00202 -0.00108 0.00064 1.96058 A41 1.90092 0.00007 -0.00065 -0.00001 -0.00097 1.89995 A42 1.91304 0.00004 -0.00021 -0.00006 -0.00014 1.91290 A43 1.95700 -0.00013 0.00214 -0.00050 0.00195 1.95895 A44 1.87129 -0.00004 -0.00032 0.00030 0.00002 1.87131 A45 1.90939 -0.00007 -0.00011 -0.00033 -0.00068 1.90870 A46 1.91020 0.00014 -0.00094 0.00063 -0.00026 1.90994 A47 1.96327 0.00020 -0.00010 0.00025 0.00001 1.96327 A48 1.90545 -0.00011 0.00082 -0.00034 0.00027 1.90571 A49 1.91529 -0.00014 0.00020 -0.00059 -0.00010 1.91519 A50 1.91414 0.00003 0.00010 0.00012 0.00089 1.91503 A51 1.89808 -0.00004 -0.00083 0.00049 -0.00092 1.89716 A52 1.86504 0.00006 -0.00021 0.00007 -0.00015 1.86489 A53 1.96135 0.00016 -0.00031 0.00010 -0.00087 1.96047 A54 1.91065 -0.00008 -0.00071 0.00117 0.00064 1.91129 A55 1.90348 -0.00008 0.00071 -0.00077 0.00015 1.90363 A56 1.90388 -0.00007 0.00066 -0.00023 0.00093 1.90481 A57 1.91686 0.00006 -0.00087 0.00061 -0.00036 1.91651 A58 1.86513 0.00000 0.00057 -0.00093 -0.00046 1.86467 D1 -0.00528 0.00012 -0.00166 0.00220 0.00078 -0.00451 D2 3.13947 -0.00003 0.00265 0.00123 0.00374 -3.13997 D3 3.13951 -0.00006 0.00126 0.00015 0.00168 3.14119 D4 0.00108 -0.00021 0.00557 -0.00082 0.00464 0.00573 D5 0.00921 -0.00015 0.00362 -0.00467 -0.00083 0.00837 D6 -3.13493 -0.00001 0.00130 -0.00305 -0.00155 -3.13648 D7 -0.00066 -0.00004 -0.00089 0.00106 -0.00039 -0.00105 D8 1.80057 -0.00007 0.00990 0.00408 0.01322 1.81378 D9 -3.13584 -0.00014 0.00644 -0.00166 0.00458 -3.13126 D10 3.13740 0.00012 -0.00572 0.00215 -0.00370 3.13369 D11 -1.34456 0.00009 0.00507 0.00517 0.00990 -1.33466 D12 0.00222 0.00003 0.00160 -0.00057 0.00127 0.00349 D13 0.00641 -0.00005 0.00318 -0.00400 -0.00012 0.00629 D14 -3.13379 0.00002 0.00232 -0.00323 0.00021 -3.13358 D15 -2.09870 -0.00013 0.01377 0.00630 0.01715 -2.08155 D16 1.04429 -0.00005 0.01291 0.00706 0.01748 1.06176 D17 -3.14097 0.00004 -0.00334 -0.00151 -0.00461 3.13761 D18 0.00201 0.00012 -0.00420 -0.00074 -0.00428 -0.00226 D19 -0.10062 0.00019 -0.00091 -0.00360 -0.00324 -0.10386 D20 1.85475 0.00004 0.00925 -0.00270 0.00249 1.85724 D21 -2.25101 -0.00010 -0.00036 -0.01204 -0.01080 -2.26180 D22 -1.73253 0.00012 0.00802 0.01296 0.02118 -1.71135 D23 1.41625 0.00001 0.01618 0.00989 0.02675 1.44300 D24 0.10255 0.00002 -0.00444 -0.00364 -0.00535 0.09720 D25 -0.00960 0.00013 -0.00416 0.00530 0.00060 -0.00900 D26 3.13088 0.00006 -0.00348 0.00469 0.00034 3.13122 D27 -1.12757 -0.00002 -0.00075 -0.00096 -0.00220 -1.12977 D28 3.09031 0.00004 -0.00056 -0.00158 -0.00213 3.08818 D29 1.11401 0.00043 0.00596 0.02652 0.03782 1.15183 D30 1.01323 0.00016 -0.00241 0.00061 -0.00173 1.01149 D31 -3.13524 0.00010 -0.00560 -0.00038 -0.00347 -3.13871 D32 -1.08786 0.00004 -0.00456 -0.00096 -0.00314 -1.09100 D33 1.03546 0.00005 -0.00571 0.00077 -0.00198 1.03348 D34 -1.09544 0.00000 -0.00327 -0.00191 -0.00513 -1.10058 D35 0.95194 -0.00007 -0.00222 -0.00249 -0.00481 0.94712 D36 3.07526 -0.00006 -0.00337 -0.00076 -0.00365 3.07161 D37 2.93707 0.00004 0.00176 0.00893 0.00950 2.94657 D38 -1.29874 -0.00003 0.00281 0.00834 0.00982 -1.28891 D39 0.82458 -0.00002 0.00166 0.01008 0.01099 0.83557 D40 1.02670 0.00012 -0.00558 -0.00103 -0.00686 1.01984 D41 3.07408 0.00005 -0.00454 -0.00161 -0.00654 3.06755 D42 -1.08578 0.00006 -0.00569 0.00012 -0.00537 -1.09115 D43 -1.21248 0.00027 0.00973 0.01721 0.03145 -1.18103 D44 -0.22971 -0.00010 0.00047 -0.01297 -0.01295 -0.24267 D45 -2.45829 -0.00013 0.00419 -0.00779 -0.00492 -2.46320 D46 1.83379 0.00001 0.00198 -0.00739 -0.00598 1.82781 D47 -1.69250 -0.00022 0.01004 0.00378 0.01061 -1.68189 D48 0.43652 -0.00013 0.01067 0.00385 0.01194 0.44845 D49 2.47518 -0.00020 0.01102 0.00340 0.01185 2.48703 D50 0.41892 0.00001 0.00644 0.00768 0.01390 0.43282 D51 2.54794 0.00011 0.00707 0.00776 0.01523 2.56316 D52 -1.69658 0.00003 0.00742 0.00730 0.01514 -1.68145 D53 2.53983 0.00005 0.00479 0.00843 0.01236 2.55219 D54 -1.61433 0.00015 0.00543 0.00850 0.01369 -1.60065 D55 0.42433 0.00007 0.00577 0.00805 0.01360 0.43793 D56 -1.71659 -0.00030 0.00315 -0.00182 0.00223 -1.71436 D57 0.41243 -0.00020 0.00378 -0.00174 0.00356 0.41599 D58 2.45109 -0.00028 0.00413 -0.00219 0.00347 2.45456 D59 0.64326 -0.00015 0.00408 -0.00997 -0.00540 0.63786 D60 -1.47509 -0.00011 0.00395 -0.01057 -0.00645 -1.48154 D61 2.77308 -0.00002 0.00327 -0.00967 -0.00633 2.76674 D62 -1.46571 -0.00008 0.00316 -0.00760 -0.00404 -1.46975 D63 2.69912 -0.00004 0.00303 -0.00820 -0.00509 2.69404 D64 0.66411 0.00005 0.00235 -0.00730 -0.00497 0.65913 D65 2.76854 -0.00013 0.00328 -0.00812 -0.00427 2.76426 D66 0.65018 -0.00010 0.00315 -0.00871 -0.00532 0.64486 D67 -1.38483 0.00000 0.00247 -0.00782 -0.00521 -1.39004 D68 -1.06409 0.00000 0.00711 -0.00465 0.00245 -1.06164 D69 0.97822 0.00001 0.00622 -0.00433 0.00183 0.98005 D70 3.10335 0.00013 0.00629 -0.00390 0.00272 3.10607 D71 -3.09894 -0.00014 0.01011 -0.00636 0.00371 -3.09523 D72 -1.05663 -0.00013 0.00922 -0.00603 0.00309 -1.05354 D73 1.06850 -0.00001 0.00929 -0.00561 0.00397 1.07248 D74 1.06285 0.00015 0.00528 -0.00370 0.00174 1.06459 D75 3.10515 0.00016 0.00438 -0.00338 0.00112 3.10628 D76 -1.05290 0.00028 0.00445 -0.00295 0.00201 -1.05089 D77 2.51114 0.00011 -0.00597 0.01207 0.00598 2.51712 D78 -1.64984 0.00006 -0.00662 0.01346 0.00686 -1.64297 D79 0.38893 0.00006 -0.00605 0.01255 0.00664 0.39557 D80 -1.73177 0.00025 -0.00881 0.01360 0.00472 -1.72705 D81 0.39044 0.00021 -0.00946 0.01500 0.00561 0.39605 D82 2.42921 0.00020 -0.00888 0.01409 0.00538 2.43459 D83 0.38617 0.00005 -0.00421 0.01119 0.00679 0.39296 D84 2.50838 0.00000 -0.00486 0.01258 0.00768 2.51606 D85 -1.73604 -0.00001 -0.00428 0.01168 0.00745 -1.72859 D86 0.60960 -0.00003 -0.00621 -0.00654 -0.01312 0.59647 D87 -1.51449 -0.00004 -0.00726 -0.00636 -0.01410 -1.52859 D88 2.73491 -0.00010 -0.00660 -0.00679 -0.01389 2.72102 D89 -1.50127 0.00002 -0.00673 -0.00598 -0.01270 -1.51397 D90 2.65783 0.00001 -0.00777 -0.00579 -0.01368 2.64416 D91 0.62405 -0.00005 -0.00712 -0.00622 -0.01347 0.61058 D92 2.73635 0.00003 -0.00572 -0.00651 -0.01217 2.72418 D93 0.61227 0.00002 -0.00676 -0.00633 -0.01315 0.59912 D94 -1.42151 -0.00004 -0.00611 -0.00676 -0.01294 -1.43446 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.110809 0.001800 NO RMS Displacement 0.017472 0.001200 NO Predicted change in Energy=-1.105146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400433 -1.379037 0.689375 2 6 0 1.460218 -0.783234 1.689811 3 6 0 1.428603 0.550086 1.488268 4 6 0 2.347816 0.868463 0.351181 5 8 0 2.912963 -0.336349 -0.110261 6 1 0 0.938633 -1.399764 2.423249 7 1 0 -0.801798 1.556297 0.209013 8 8 0 2.684533 1.890726 -0.216707 9 8 0 2.786409 -2.504539 0.436968 10 6 0 -1.783331 1.517892 -0.339316 11 6 0 -1.571702 0.855916 -1.685450 12 1 0 -2.115781 2.578041 -0.492032 13 1 0 0.876157 1.322809 2.013771 14 1 0 -2.549969 0.820210 -2.233833 15 1 0 -0.865135 1.468977 -2.302895 16 6 0 -1.608968 -1.269589 -0.333018 17 1 0 -1.745071 -2.355934 -0.574794 18 1 0 -0.883029 -1.215591 0.523791 19 6 0 -2.933324 -0.683723 0.100884 20 1 0 -3.668081 -0.784436 -0.741656 21 1 0 -3.338395 -1.269942 0.966278 22 6 0 -2.814321 0.776101 0.492154 23 1 0 -2.540109 0.856105 1.576434 24 1 0 -3.818077 1.263224 0.373735 25 6 0 -1.027060 -0.550978 -1.536012 26 1 0 0.089854 -0.511772 -1.436282 27 1 0 -1.249675 -1.131147 -2.469575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496616 0.000000 3 C 2.303085 1.348837 0.000000 4 C 2.273412 2.303880 1.496423 0.000000 5 O 1.410426 2.355935 2.354652 1.408507 0.000000 6 H 2.267953 1.090913 2.217245 3.379958 3.383415 7 H 4.370495 3.575316 2.761094 3.226980 4.181327 8 O 3.404856 3.504828 2.506315 1.216921 2.241288 9 O 1.216323 2.508245 3.504227 3.402480 2.239760 10 C 5.191752 4.464655 3.820109 4.238505 5.054291 11 C 5.139326 4.824079 4.378110 4.417085 4.900504 12 H 6.119672 5.370883 4.538375 4.853593 5.824748 13 H 3.373043 2.209411 1.085565 2.266367 3.378298 14 H 6.155349 5.835034 5.454910 5.538315 5.974180 15 H 5.265814 5.140177 4.525319 4.210438 4.726613 16 C 4.139151 3.707867 3.981851 4.549234 4.622599 17 H 4.442708 4.227966 4.772146 5.292059 5.098215 18 H 3.291696 2.652799 3.064551 3.848563 3.947739 19 C 5.410984 4.673093 4.740625 5.510206 5.860403 20 H 6.263248 5.675517 5.720988 6.333829 6.626431 21 H 5.746541 4.877199 5.129254 6.106072 6.411709 22 C 5.645988 4.705060 4.364141 5.164887 5.865341 23 H 5.494697 4.324685 3.981469 5.039167 5.831199 24 H 6.763952 5.812094 5.410951 6.178558 6.935401 25 C 4.169621 4.080004 4.048320 4.118993 4.195547 26 H 3.257199 3.424040 3.387150 3.193504 3.123948 27 H 4.833601 4.976450 5.065988 4.989694 4.850322 6 7 8 9 10 6 H 0.000000 7 H 4.082920 0.000000 8 O 4.565617 3.528114 0.000000 9 O 2.929184 5.423798 4.444775 0.000000 10 C 4.853202 1.124965 4.485070 6.137190 0.000000 11 C 5.317075 2.161545 4.619911 5.898343 1.514951 12 H 5.800970 1.806094 4.857080 7.122299 1.121500 13 H 2.753903 2.475319 2.927078 4.558944 3.556396 14 H 6.227925 3.092802 5.710939 6.831111 2.159558 15 H 5.815470 2.514223 4.138865 6.052227 2.168207 16 C 3.755559 2.988469 5.332473 4.630046 2.792936 17 H 4.135794 4.099959 6.146848 4.645434 3.881165 18 H 2.638241 2.790886 4.788010 3.890206 3.004567 19 C 4.571449 3.093991 6.187808 6.011961 2.522572 20 H 5.622906 3.820783 6.912870 6.782946 3.002478 21 H 4.520242 3.872389 6.903980 6.270377 3.448886 22 C 4.748492 2.176952 5.655287 6.491057 1.518069 23 H 4.231747 2.319878 5.619847 6.400321 2.163509 24 H 5.823942 3.034956 6.559445 7.603899 2.171057 25 C 4.501127 2.745262 4.634481 4.717161 2.506841 26 H 4.050301 2.789076 3.740551 3.840781 2.971816 27 H 5.366617 3.820705 5.448406 5.159862 3.440960 11 12 13 14 15 11 C 0.000000 12 H 2.164714 0.000000 13 H 4.460296 4.099555 0.000000 14 H 1.122055 2.512441 5.480246 0.000000 15 H 1.120857 2.464420 4.656938 1.806747 0.000000 16 C 2.519570 3.884122 4.289964 2.977557 3.454482 17 H 3.402880 4.948575 5.206214 3.672624 4.288422 18 H 3.105826 4.116214 3.429031 3.811518 3.898382 19 C 2.723140 3.414533 4.711418 2.803513 3.832712 20 H 2.824236 3.711900 5.716902 2.460011 3.920694 21 H 3.830423 4.292835 5.057870 3.902700 4.930131 22 C 2.508472 2.168771 4.029123 2.739130 3.477313 23 H 3.402602 2.724642 3.475622 3.810449 4.269701 24 H 3.074467 2.318644 4.972836 2.933219 3.990808 25 C 1.516020 3.473611 4.442328 2.164801 2.166690 26 H 2.166430 3.911953 3.985829 3.062504 2.363554 27 H 2.160318 4.291724 5.535473 2.356722 2.633686 16 17 18 19 20 16 C 0.000000 17 H 1.121216 0.000000 18 H 1.124288 1.802883 0.000000 19 C 1.511763 2.159809 2.159963 0.000000 20 H 2.154601 2.489060 3.089299 1.122447 0.000000 21 H 2.163120 2.468393 2.495510 1.121000 1.805948 22 C 2.513688 3.477257 2.774477 1.516028 2.164826 23 H 3.005262 3.946779 2.854101 2.168625 3.055689 24 H 3.434356 4.277308 3.844677 2.155885 2.336559 25 C 1.517305 2.167336 2.169158 2.516127 2.767760 26 H 2.162747 2.740446 2.298641 3.395887 3.831309 27 H 2.170976 2.309917 3.016919 3.105177 2.992424 21 22 23 24 25 21 H 0.000000 22 C 2.164657 0.000000 23 H 2.351515 1.121274 0.000000 24 H 2.645398 1.121979 1.801508 0.000000 25 C 3.481470 3.011461 3.735843 3.837739 0.000000 26 H 4.254410 3.716411 4.226612 4.658185 1.122043 27 H 4.023320 3.854550 4.688772 4.518199 1.121469 26 27 26 H 0.000000 27 H 1.801571 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427020 1.012103 -0.038938 2 6 0 1.618478 0.739858 -1.268573 3 6 0 1.369561 -0.584897 -1.317835 4 6 0 2.008378 -1.220835 -0.123357 5 8 0 2.635139 -0.210811 0.632232 6 1 0 1.331489 1.538906 -1.953592 7 1 0 -1.175916 -1.393227 -0.617270 8 8 0 2.091502 -2.359364 0.298235 9 8 0 2.907771 2.006413 0.470637 10 6 0 -2.228228 -1.277846 -0.236650 11 6 0 -2.184254 -0.873867 1.222784 12 1 0 -2.723758 -2.279337 -0.332715 13 1 0 0.825623 -1.166204 -2.055848 14 1 0 -3.233765 -0.761663 1.603498 15 1 0 -1.695129 -1.682291 1.825716 16 6 0 -1.680052 1.410320 0.286567 17 1 0 -1.710603 2.454228 0.694549 18 1 0 -0.820900 1.369140 -0.437440 19 6 0 -2.966891 1.124386 -0.453509 20 1 0 -3.825633 1.214722 0.263629 21 1 0 -3.119956 1.894883 -1.253225 22 6 0 -2.975599 -0.257710 -1.076467 23 1 0 -2.516996 -0.214884 -2.098771 24 1 0 -4.040337 -0.584885 -1.211100 25 6 0 -1.435933 0.429967 1.418613 26 1 0 -0.335832 0.222789 1.495004 27 1 0 -1.748459 0.889039 2.392920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1561765 0.4615504 0.4053368 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 474.5863678620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178004934568 A.U. after 13 cycles Convg = 0.3041D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002102 0.000447540 -0.001284751 2 6 0.000337842 -0.000835721 0.000597424 3 6 0.001770750 -0.001994792 0.000087488 4 6 0.000145180 0.000863738 -0.000880521 5 8 0.000261785 -0.000396885 0.000279646 6 1 -0.000231210 0.000163252 -0.000409710 7 1 -0.001351322 -0.000740107 -0.000240479 8 8 -0.000099599 -0.000398934 0.000208029 9 8 0.000081966 -0.000589473 0.000331028 10 6 -0.000143157 -0.000082829 -0.000812718 11 6 0.000171270 0.000334408 0.000533439 12 1 0.000246481 -0.000209182 0.000187432 13 1 -0.002174547 0.002901130 0.001122864 14 1 -0.000039398 0.000252482 -0.000076287 15 1 0.000118213 0.000045433 0.000093805 16 6 0.001190370 -0.001169737 0.000244483 17 1 0.000046344 -0.000302951 -0.000044787 18 1 -0.000168518 0.000579279 -0.000151093 19 6 -0.000746099 0.000192524 0.000110996 20 1 -0.000121785 0.000007753 0.000013304 21 1 -0.000117704 -0.000177083 0.000125733 22 6 0.000768136 0.000497829 -0.000080863 23 1 0.000158279 -0.000009683 0.000077404 24 1 0.000226634 0.000191562 -0.000002803 25 6 -0.000358330 0.000389839 0.000094094 26 1 0.000144006 -0.000115207 -0.000105501 27 1 -0.000113484 0.000155813 -0.000017659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901130 RMS 0.000670782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002733644 RMS 0.000316577 Search for a local minimum. Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -1.19D-05 DEPred=-1.11D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D+00 4.0176D-01 Trust test= 1.08D+00 RLast= 1.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00037 0.00430 0.00450 0.00542 0.00757 Eigenvalues --- 0.00851 0.01046 0.01223 0.01794 0.01837 Eigenvalues --- 0.02275 0.02524 0.03107 0.03374 0.03593 Eigenvalues --- 0.04024 0.04133 0.04253 0.04468 0.04618 Eigenvalues --- 0.04815 0.05110 0.05210 0.05466 0.05610 Eigenvalues --- 0.05743 0.06137 0.07026 0.07853 0.08185 Eigenvalues --- 0.08317 0.08432 0.08573 0.08913 0.08965 Eigenvalues --- 0.09728 0.11900 0.12015 0.12315 0.13691 Eigenvalues --- 0.15637 0.18623 0.18824 0.19940 0.21260 Eigenvalues --- 0.22028 0.24454 0.24645 0.24741 0.25592 Eigenvalues --- 0.26987 0.27989 0.29563 0.29921 0.30079 Eigenvalues --- 0.30571 0.30929 0.31030 0.31102 0.31177 Eigenvalues --- 0.31199 0.31423 0.31501 0.31991 0.32534 Eigenvalues --- 0.33416 0.36823 0.39771 0.43707 0.44710 Eigenvalues --- 0.46249 0.57956 0.77074 0.96767 0.98466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.80859636D-05. DidBck=F Rises=F RFO-DIIS coefs: -1.08984 0.50732 2.73252 0.21318 -1.36319 Iteration 1 RMS(Cart)= 0.01916576 RMS(Int)= 0.00135863 Iteration 2 RMS(Cart)= 0.00012446 RMS(Int)= 0.00135388 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00135388 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82819 0.00049 0.00079 -0.00053 0.00039 2.82859 R2 2.66532 -0.00017 0.00032 -0.00100 -0.00028 2.66503 R3 2.29852 0.00050 0.00042 -0.00023 0.00019 2.29870 R4 2.54893 0.00070 0.00115 -0.00074 0.00007 2.54900 R5 2.06153 -0.00026 0.00020 -0.00004 0.00016 2.06169 R6 7.00685 -0.00050 -0.07206 0.03079 -0.04342 6.96344 R7 2.82783 0.00077 0.00033 0.00029 0.00030 2.82813 R8 5.21771 0.00097 -0.06315 0.02288 -0.03568 5.18204 R9 7.21896 0.00029 -0.07772 0.03178 -0.04698 7.17198 R10 2.05142 0.00273 0.00756 0.00037 0.00271 2.05413 R11 2.66169 0.00050 -0.00013 0.00035 0.00033 2.66202 R12 2.29965 -0.00046 -0.00027 0.00010 -0.00017 2.29948 R13 2.12588 -0.00051 -0.00442 -0.00004 -0.00152 2.12435 R14 2.86284 -0.00072 0.00115 -0.00225 -0.00051 2.86233 R15 2.11933 -0.00030 0.00145 -0.00149 -0.00005 2.11928 R16 6.72061 -0.00047 -0.08676 0.03257 -0.05385 6.66677 R17 2.86874 -0.00069 -0.00024 -0.00019 -0.00023 2.86850 R18 2.12038 0.00006 -0.00029 0.00013 -0.00015 2.12022 R19 2.11811 0.00005 0.00067 -0.00038 0.00029 2.11840 R20 2.86486 0.00001 0.00024 -0.00005 0.00019 2.86506 R21 2.11879 0.00030 -0.00037 0.00019 -0.00018 2.11861 R22 2.12460 -0.00020 0.00011 -0.00009 0.00002 2.12462 R23 2.85682 0.00078 0.00102 0.00056 0.00091 2.85772 R24 2.86729 0.00028 -0.00107 0.00104 0.00006 2.86735 R25 2.12112 0.00007 0.00013 -0.00044 -0.00031 2.12080 R26 2.11838 0.00023 -0.00008 0.00014 0.00005 2.11844 R27 2.86488 0.00040 0.00042 -0.00020 0.00028 2.86516 R28 2.11890 0.00011 0.00040 -0.00017 0.00023 2.11913 R29 2.12023 -0.00012 -0.00013 -0.00004 -0.00017 2.12007 R30 2.12035 0.00013 0.00130 -0.00055 0.00075 2.12110 R31 2.11927 -0.00004 -0.00008 0.00000 -0.00008 2.11919 A1 1.88911 0.00004 -0.00044 0.00032 -0.00002 1.88909 A2 2.35526 -0.00049 0.00093 -0.00162 -0.00074 2.35452 A3 2.03880 0.00045 -0.00048 0.00130 0.00077 2.03957 A4 1.88427 0.00014 0.00092 -0.00015 0.00014 1.88441 A5 2.12328 0.00002 -0.00113 0.00067 -0.00018 2.12310 A6 2.27562 -0.00015 0.00030 -0.00052 0.00005 2.27567 A7 1.88541 -0.00035 -0.00159 0.00039 -0.00021 1.88521 A8 2.03576 0.00024 0.04033 -0.01660 0.02550 2.06126 A9 2.26950 0.00043 -0.00507 0.00540 0.00094 2.27043 A10 1.63746 0.00005 -0.03361 0.00993 -0.02213 1.61533 A11 2.12822 -0.00008 0.00692 -0.00577 -0.00069 2.12753 A12 1.10827 -0.00028 -0.00920 0.00267 -0.00687 1.10140 A13 1.88959 0.00002 0.00137 -0.00073 0.00006 1.88965 A14 2.35082 0.00002 -0.00015 -0.00017 -0.00003 2.35078 A15 2.04278 -0.00004 -0.00121 0.00090 -0.00002 2.04276 A16 1.87635 0.00015 -0.00031 0.00023 0.00004 1.87638 A17 2.73428 -0.00030 -0.02486 0.01493 -0.01629 2.71799 A18 1.90301 0.00020 -0.00933 0.00526 -0.00177 1.90124 A19 1.86789 -0.00015 0.00970 -0.00397 0.00260 1.87049 A20 0.23253 0.00022 0.01054 -0.00845 0.00710 0.23963 A21 1.92013 -0.00022 -0.00310 -0.00205 -0.00331 1.91682 A22 1.91078 -0.00011 -0.00054 0.00066 0.00014 1.91092 A23 2.04821 0.00045 -0.01202 0.00777 -0.00543 2.04279 A24 1.94769 0.00023 0.00438 -0.00057 0.00203 1.94973 A25 1.94295 -0.00021 0.02763 -0.01561 0.01355 1.95651 A26 1.91258 0.00004 -0.00089 0.00056 0.00032 1.91291 A27 1.68974 -0.00043 -0.01881 0.00753 -0.01142 1.67833 A28 1.90327 -0.00015 0.00295 -0.00238 0.00058 1.90385 A29 1.91617 -0.00002 -0.00040 0.00079 -0.00023 1.91593 A30 1.94777 0.00008 -0.00215 0.00057 -0.00055 1.94722 A31 1.87316 0.00001 -0.00092 0.00045 -0.00029 1.87287 A32 1.90908 0.00009 0.00188 0.00003 0.00101 1.91009 A33 1.91284 -0.00001 -0.00126 0.00051 -0.00050 1.91234 A34 1.67027 -0.00015 0.00151 0.00021 0.00191 1.67218 A35 1.86424 0.00009 -0.00012 0.00113 0.00098 1.86521 A36 1.90820 0.00011 -0.00023 0.00086 0.00072 1.90892 A37 1.91183 0.00026 -0.00065 0.00105 0.00067 1.91251 A38 1.90530 0.00005 -0.00061 -0.00020 -0.00073 1.90456 A39 1.91118 -0.00017 0.00024 -0.00034 -0.00022 1.91096 A40 1.96058 -0.00032 0.00135 -0.00233 -0.00131 1.95928 A41 1.89995 0.00011 0.00099 0.00018 0.00087 1.90081 A42 1.91290 0.00006 -0.00007 0.00025 0.00031 1.91321 A43 1.95895 -0.00023 -0.00116 -0.00144 -0.00234 1.95661 A44 1.87131 -0.00008 -0.00034 0.00038 0.00007 1.87138 A45 1.90870 -0.00006 0.00108 -0.00014 0.00071 1.90942 A46 1.90994 0.00020 -0.00043 0.00084 0.00048 1.91042 A47 1.96327 0.00025 0.00019 -0.00050 -0.00053 1.96274 A48 1.90571 -0.00014 0.00022 -0.00022 -0.00020 1.90552 A49 1.91519 -0.00020 0.00037 -0.00022 0.00047 1.91566 A50 1.91503 0.00006 -0.00177 0.00010 -0.00098 1.91405 A51 1.89716 -0.00005 0.00093 0.00076 0.00114 1.89830 A52 1.86489 0.00008 0.00006 0.00011 0.00014 1.86503 A53 1.96047 0.00024 0.00174 -0.00049 0.00058 1.96106 A54 1.91129 -0.00009 -0.00227 0.00157 -0.00051 1.91078 A55 1.90363 -0.00011 0.00060 -0.00101 -0.00020 1.90343 A56 1.90481 -0.00013 -0.00134 -0.00005 -0.00090 1.90391 A57 1.91651 0.00005 -0.00022 0.00095 0.00063 1.91714 A58 1.86467 0.00003 0.00148 -0.00099 0.00039 1.86506 D1 -0.00451 0.00016 -0.00265 0.00196 -0.00045 -0.00496 D2 -3.13997 -0.00005 -0.00525 0.00261 -0.00280 3.14041 D3 3.14119 -0.00006 -0.00335 0.00179 -0.00130 3.13990 D4 0.00573 -0.00027 -0.00596 0.00243 -0.00364 0.00208 D5 0.00837 -0.00017 0.00551 -0.00559 0.00014 0.00852 D6 -3.13648 0.00000 0.00607 -0.00546 0.00081 -3.13567 D7 -0.00105 -0.00008 -0.00118 0.00229 0.00055 -0.00050 D8 1.81378 -0.00011 -0.02085 0.00691 -0.01478 1.79901 D9 -3.13126 -0.00017 -0.00445 -0.00016 -0.00478 -3.13604 D10 3.13369 0.00016 0.00172 0.00158 0.00317 3.13686 D11 -1.33466 0.00013 -0.01796 0.00619 -0.01216 -1.34681 D12 0.00349 0.00007 -0.00156 -0.00087 -0.00216 0.00133 D13 0.00629 -0.00003 0.00465 -0.00584 -0.00048 0.00581 D14 -3.13358 0.00006 0.00230 -0.00473 -0.00128 -3.13486 D15 -2.08155 -0.00022 -0.02397 0.00795 -0.01896 -2.10052 D16 1.06176 -0.00013 -0.02632 0.00906 -0.01976 1.04200 D17 3.13761 0.00005 0.00769 -0.00354 0.00434 -3.14124 D18 -0.00226 0.00014 0.00534 -0.00244 0.00354 0.00128 D19 -0.10386 0.00028 0.00503 -0.00538 0.00096 -0.10290 D20 1.85724 -0.00003 0.00300 -0.00388 -0.00524 1.85200 D21 -2.26180 -0.00008 0.02366 -0.01670 0.00851 -2.25329 D22 -1.71135 0.00006 -0.04074 0.01677 -0.02369 -1.73504 D23 1.44300 -0.00004 -0.04445 0.01398 -0.02967 1.41334 D24 0.09720 0.00004 0.00760 -0.00519 0.00515 0.10234 D25 -0.00900 0.00013 -0.00623 0.00695 0.00018 -0.00882 D26 3.13122 0.00006 -0.00435 0.00607 0.00082 3.13204 D27 -1.12977 -0.00005 0.00461 0.00069 0.00488 -1.12488 D28 3.08818 0.00006 0.00486 -0.00068 0.00422 3.09239 D29 1.15183 0.00063 -0.08286 0.04160 -0.03562 1.11621 D30 1.01149 0.00022 0.00194 0.00211 0.00414 1.01563 D31 -3.13871 0.00016 0.00195 -0.00269 0.00173 -3.13698 D32 -1.09100 0.00007 0.00234 -0.00309 0.00159 -1.08942 D33 1.03348 0.00010 -0.00098 -0.00151 0.00043 1.03391 D34 -1.10058 0.00004 0.00798 -0.00409 0.00392 -1.09665 D35 0.94712 -0.00005 0.00837 -0.00448 0.00378 0.95091 D36 3.07161 -0.00002 0.00505 -0.00291 0.00262 3.07424 D37 2.94657 0.00005 -0.02030 0.01072 -0.01073 2.93584 D38 -1.28891 -0.00004 -0.01991 0.01033 -0.01087 -1.29978 D39 0.83557 -0.00001 -0.02323 0.01190 -0.01203 0.82354 D40 1.01984 0.00016 0.00932 -0.00332 0.00577 1.02561 D41 3.06755 0.00008 0.00972 -0.00371 0.00562 3.07317 D42 -1.09115 0.00011 0.00639 -0.00213 0.00447 -1.08669 D43 -1.18103 0.00045 -0.06494 0.02886 -0.03137 -1.21240 D44 -0.24267 -0.00012 0.03010 -0.01619 0.01339 -0.22928 D45 -2.46320 -0.00017 0.01573 -0.00923 0.00514 -2.45807 D46 1.82781 0.00006 0.01552 -0.00870 0.00624 1.83405 D47 -1.68189 -0.00029 -0.01294 0.00584 -0.01029 -1.69218 D48 0.44845 -0.00014 -0.01492 0.00548 -0.01203 0.43643 D49 2.48703 -0.00025 -0.01451 0.00536 -0.01171 2.47532 D50 0.43282 -0.00004 -0.02393 0.01072 -0.01343 0.41939 D51 2.56316 0.00010 -0.02591 0.01035 -0.01517 2.54800 D52 -1.68145 0.00000 -0.02550 0.01023 -0.01485 -1.69629 D53 2.55219 0.00000 -0.02239 0.01155 -0.01169 2.54050 D54 -1.60065 0.00014 -0.02437 0.01119 -0.01343 -1.61408 D55 0.43793 0.00004 -0.02396 0.01107 -0.01311 0.42482 D56 -1.71436 -0.00041 -0.00059 -0.00211 -0.00179 -1.71615 D57 0.41599 -0.00027 -0.00258 -0.00247 -0.00353 0.41246 D58 2.45456 -0.00037 -0.00216 -0.00259 -0.00321 2.45135 D59 0.63786 -0.00017 0.01656 -0.01194 0.00511 0.64297 D60 -1.48154 -0.00011 0.01869 -0.01264 0.00623 -1.47531 D61 2.76674 -0.00002 0.01786 -0.01177 0.00616 2.77290 D62 -1.46975 -0.00009 0.01301 -0.00934 0.00407 -1.46569 D63 2.69404 -0.00002 0.01514 -0.01005 0.00518 2.69921 D64 0.65913 0.00006 0.01431 -0.00917 0.00511 0.66425 D65 2.76426 -0.00015 0.01375 -0.01020 0.00411 2.76838 D66 0.64486 -0.00008 0.01588 -0.01090 0.00523 0.65009 D67 -1.39004 0.00000 0.01505 -0.01003 0.00516 -1.38488 D68 -1.06164 0.00001 0.00359 -0.00807 -0.00450 -1.06614 D69 0.98005 0.00002 0.00368 -0.00736 -0.00374 0.97631 D70 3.10607 0.00016 0.00227 -0.00709 -0.00448 3.10159 D71 -3.09523 -0.00019 0.00419 -0.00980 -0.00566 -3.10089 D72 -1.05354 -0.00018 0.00428 -0.00909 -0.00490 -1.05844 D73 1.07248 -0.00004 0.00288 -0.00882 -0.00564 1.06684 D74 1.06459 0.00021 0.00352 -0.00769 -0.00401 1.06057 D75 3.10628 0.00021 0.00361 -0.00698 -0.00325 3.10303 D76 -1.05089 0.00036 0.00220 -0.00670 -0.00399 -1.05488 D77 2.51712 0.00013 -0.02071 0.01601 -0.00482 2.51230 D78 -1.64297 0.00008 -0.02337 0.01764 -0.00570 -1.64868 D79 0.39557 0.00007 -0.02249 0.01696 -0.00540 0.39017 D80 -1.72705 0.00029 -0.02110 0.01779 -0.00338 -1.73043 D81 0.39605 0.00025 -0.02376 0.01942 -0.00426 0.39178 D82 2.43459 0.00024 -0.02287 0.01874 -0.00396 2.43063 D83 0.39296 0.00002 -0.02089 0.01574 -0.00533 0.38763 D84 2.51606 -0.00003 -0.02355 0.01737 -0.00622 2.50984 D85 -1.72859 -0.00004 -0.02266 0.01669 -0.00591 -1.73450 D86 0.59647 -0.00001 0.02123 -0.00684 0.01403 0.61050 D87 -1.52859 -0.00004 0.02210 -0.00629 0.01533 -1.51326 D88 2.72102 -0.00014 0.02248 -0.00691 0.01506 2.73608 D89 -1.51397 0.00004 0.01999 -0.00603 0.01397 -1.49999 D90 2.64416 0.00001 0.02085 -0.00548 0.01528 2.65943 D91 0.61058 -0.00008 0.02123 -0.00610 0.01501 0.62559 D92 2.72418 0.00005 0.02004 -0.00689 0.01320 2.73738 D93 0.59912 0.00002 0.02090 -0.00634 0.01450 0.61362 D94 -1.43446 -0.00008 0.02128 -0.00696 0.01423 -1.42023 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.125030 0.001800 NO RMS Displacement 0.019141 0.001200 NO Predicted change in Energy=-1.477871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387527 -1.381895 0.677047 2 6 0 1.453693 -0.793745 1.688242 3 6 0 1.403263 0.538435 1.482789 4 6 0 2.302691 0.863578 0.331673 5 8 0 2.876156 -0.336163 -0.133240 6 1 0 0.947859 -1.414355 2.429356 7 1 0 -0.798250 1.566958 0.211875 8 8 0 2.618370 1.887508 -0.245039 9 8 0 2.783907 -2.503871 0.424592 10 6 0 -1.776992 1.523126 -0.339376 11 6 0 -1.555937 0.855777 -1.681031 12 1 0 -2.114920 2.580550 -0.498648 13 1 0 0.845275 1.307475 2.010794 14 1 0 -2.530499 0.815068 -2.235466 15 1 0 -0.847144 1.468054 -2.296979 16 6 0 -1.598129 -1.266219 -0.322126 17 1 0 -1.732054 -2.352908 -0.563133 18 1 0 -0.879398 -1.209539 0.540581 19 6 0 -2.926084 -0.678639 0.099964 20 1 0 -3.653203 -0.775820 -0.749370 21 1 0 -3.340702 -1.265216 0.960618 22 6 0 -2.804838 0.780208 0.494751 23 1 0 -2.524660 0.856043 1.577930 24 1 0 -3.808559 1.268850 0.383335 25 6 0 -1.007227 -0.548515 -1.521313 26 1 0 0.108694 -0.503825 -1.409092 27 1 0 -1.217047 -1.132108 -2.455652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496824 0.000000 3 C 2.303402 1.348873 0.000000 4 C 2.273462 2.303866 1.496582 0.000000 5 O 1.410275 2.355967 2.354970 1.408682 0.000000 6 H 2.268102 1.090997 2.217379 3.380063 3.383449 7 H 4.365924 3.581037 2.742215 3.181970 4.152377 8 O 3.404780 3.504735 2.506367 1.216833 2.241354 9 O 1.216421 2.508149 3.504509 3.402927 2.240232 10 C 5.178367 4.462785 3.795250 4.186780 5.015101 11 C 5.110638 4.809449 4.343654 4.352017 4.843535 12 H 6.111894 5.376184 4.524813 4.811726 5.792372 13 H 3.374927 2.211185 1.086997 2.267280 3.379779 14 H 6.123427 5.818724 5.420003 5.472867 5.914102 15 H 5.237379 5.127531 4.496128 4.146886 4.669040 16 C 4.110618 3.684892 3.939904 4.492202 4.573828 17 H 4.410426 4.201031 4.730314 5.236948 5.048531 18 H 3.274314 2.633121 3.025510 3.803570 3.914205 19 C 5.390923 4.660292 4.704967 5.456392 5.817015 20 H 6.236378 5.658857 5.681342 6.271280 6.573084 21 H 5.736430 4.872160 5.102060 6.064257 6.380359 22 C 5.627484 4.694341 4.329294 5.110812 5.823602 23 H 5.472617 4.308278 3.941891 4.985633 5.789496 24 H 6.745679 5.800722 5.376373 6.124891 6.894079 25 C 4.129366 4.051852 4.002068 4.047606 4.129467 26 H 3.211863 3.389183 3.335445 3.116677 3.052008 27 H 4.782170 4.941578 5.016777 4.913298 4.772990 6 7 8 9 10 6 H 0.000000 7 H 4.105405 0.000000 8 O 4.565665 3.461910 0.000000 9 O 2.928685 5.426670 4.445224 0.000000 10 C 4.870265 1.124159 4.411449 6.132060 0.000000 11 C 5.321445 2.159389 4.533364 5.878362 1.514681 12 H 5.823494 1.807161 4.790476 7.120548 1.121476 13 H 2.755735 2.450432 2.927301 4.560777 3.527901 14 H 6.231362 3.091197 5.623413 6.806921 2.159694 15 H 5.819670 2.511279 4.049221 6.030561 2.167916 16 C 3.751620 2.991965 5.266004 4.614284 2.795127 17 H 4.125264 4.103410 6.083461 4.625181 3.882747 18 H 2.635961 2.797064 4.737434 3.886973 3.007899 19 C 4.579823 3.095626 6.119241 6.003404 2.522142 20 H 5.628658 3.816196 6.832298 6.767624 2.995566 21 H 4.535547 3.878902 6.848636 6.271557 3.451090 22 C 4.758312 2.173795 5.584316 6.482605 1.517946 23 H 4.235330 2.313438 5.553188 6.387495 2.163347 24 H 5.831749 3.029888 6.487142 7.595771 2.171228 25 C 4.492196 2.742779 4.550608 4.688567 2.506234 26 H 4.033231 2.781766 3.656770 3.810426 2.967935 27 H 5.350681 3.817858 5.358667 5.117145 3.441283 11 12 13 14 15 11 C 0.000000 12 H 2.164563 0.000000 13 H 4.427124 4.084210 0.000000 14 H 1.121974 2.511209 5.446929 0.000000 15 H 1.121009 2.465542 4.631088 1.806614 0.000000 16 C 2.520172 3.885339 4.246957 2.976901 3.455469 17 H 3.402407 4.948712 5.163926 3.670188 4.288244 18 H 3.107860 4.119622 3.386943 3.812034 3.901575 19 C 2.720970 3.411544 4.671088 2.800337 3.830877 20 H 2.815781 3.700594 5.674057 2.449464 3.912036 21 H 3.829139 4.292076 5.024342 3.898585 4.929557 22 C 2.509878 2.168884 3.987445 2.744187 3.478426 23 H 3.399890 2.730199 3.427481 3.813621 4.266560 24 H 3.083268 2.316649 4.930343 2.949148 3.999218 25 C 1.516123 3.473308 4.399118 2.165578 2.166525 26 H 2.166441 3.909825 3.939414 3.063937 2.364376 27 H 2.160224 4.291837 5.491254 2.359053 2.631130 16 17 18 19 20 16 C 0.000000 17 H 1.121121 0.000000 18 H 1.124300 1.803468 0.000000 19 C 1.512242 2.160690 2.159843 0.000000 20 H 2.155541 2.492529 3.089673 1.122281 0.000000 21 H 2.163792 2.468327 2.497508 1.121029 1.805886 22 C 2.512230 3.476550 2.769208 1.516177 2.165360 23 H 2.995441 3.938240 2.837183 2.168126 3.058253 24 H 3.436604 4.280748 3.840198 2.156797 2.342612 25 C 1.517338 2.167791 2.169032 2.515449 2.765638 26 H 2.162403 2.742829 2.296864 3.393773 3.828980 27 H 2.171437 2.310240 3.016191 3.107670 2.995529 21 22 23 24 25 21 H 0.000000 22 C 2.165166 0.000000 23 H 2.355151 1.121395 0.000000 24 H 2.640764 1.121891 1.801627 0.000000 25 C 3.481199 3.010220 3.725680 3.844211 0.000000 26 H 4.253655 3.709721 4.207861 4.658330 1.122440 27 H 4.024739 3.857837 4.683201 4.532149 1.121425 26 27 26 H 0.000000 27 H 1.802114 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.429702 0.994444 -0.034508 2 6 0 1.623094 0.746408 -1.270770 3 6 0 1.344387 -0.572107 -1.328214 4 6 0 1.960258 -1.227876 -0.132208 5 8 0 2.605084 -0.235818 0.632255 6 1 0 1.357027 1.555528 -1.952538 7 1 0 -1.178179 -1.390692 -0.630846 8 8 0 2.013601 -2.369665 0.285110 9 8 0 2.930243 1.975575 0.481748 10 6 0 -2.224950 -1.265475 -0.240560 11 6 0 -2.160792 -0.869002 1.219903 12 1 0 -2.735125 -2.259590 -0.336291 13 1 0 0.788251 -1.138268 -2.071003 14 1 0 -3.204535 -0.748054 1.613346 15 1 0 -1.673152 -1.685430 1.813464 16 6 0 -1.646133 1.416772 0.291662 17 1 0 -1.664191 2.457745 0.707547 18 1 0 -0.796710 1.373907 -0.443656 19 6 0 -2.944275 1.144120 -0.434537 20 1 0 -3.793560 1.229932 0.294069 21 1 0 -3.104555 1.923318 -1.224388 22 6 0 -2.963846 -0.231824 -1.071079 23 1 0 -2.503021 -0.181868 -2.092192 24 1 0 -4.030656 -0.549694 -1.210774 25 6 0 -1.395631 0.425572 1.412860 26 1 0 -0.296391 0.205756 1.469637 27 1 0 -1.687527 0.880492 2.395428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1598426 0.4684260 0.4109881 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 475.6988600615 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177990720380 A.U. after 13 cycles Convg = 0.3396D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003860 0.000354020 -0.001034910 2 6 0.000266087 -0.000767195 0.000546961 3 6 0.001288027 -0.001429968 0.000201872 4 6 0.000036393 0.000660797 -0.000707169 5 8 0.000209338 -0.000362253 0.000248265 6 1 -0.000124157 0.000215817 -0.000382460 7 1 -0.000746985 -0.000375049 -0.000045017 8 8 -0.000019332 -0.000276953 0.000146804 9 8 0.000038188 -0.000348036 0.000282608 10 6 -0.000397553 -0.000111606 -0.000792161 11 6 0.000177887 0.000225584 0.000397248 12 1 0.000346275 -0.000213984 0.000224188 13 1 -0.001542832 0.002118410 0.000803780 14 1 -0.000049679 0.000170991 -0.000076971 15 1 0.000070653 0.000025192 0.000119374 16 6 0.000732275 -0.000936879 0.000180198 17 1 0.000042397 -0.000272895 -0.000033619 18 1 -0.000158167 0.000470079 -0.000158449 19 6 -0.000484548 0.000170659 0.000211431 20 1 -0.000131207 0.000012098 -0.000021230 21 1 -0.000082049 -0.000118334 0.000106256 22 6 0.000452187 0.000258958 -0.000110558 23 1 0.000093585 0.000015749 0.000051872 24 1 0.000186264 0.000105508 -0.000027159 25 6 -0.000179111 0.000375301 0.000002389 26 1 0.000081089 -0.000092378 -0.000147686 27 1 -0.000101164 0.000126364 0.000014141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118410 RMS 0.000494935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001980384 RMS 0.000231599 Search for a local minimum. Step number 29 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= 1.42D-05 DEPred=-1.48D-05 R=-9.62D-01 Trust test=-9.62D-01 RLast= 1.42D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00031 0.00273 0.00446 0.00501 0.00681 Eigenvalues --- 0.00884 0.00993 0.01200 0.01581 0.01818 Eigenvalues --- 0.02000 0.02332 0.03010 0.03351 0.03527 Eigenvalues --- 0.03841 0.04116 0.04245 0.04476 0.04599 Eigenvalues --- 0.04803 0.05134 0.05213 0.05400 0.05507 Eigenvalues --- 0.05749 0.06002 0.06960 0.07848 0.08192 Eigenvalues --- 0.08323 0.08401 0.08659 0.08917 0.09004 Eigenvalues --- 0.10037 0.11839 0.12025 0.12257 0.13852 Eigenvalues --- 0.15381 0.18238 0.19021 0.19941 0.20836 Eigenvalues --- 0.22267 0.24269 0.24625 0.25084 0.25593 Eigenvalues --- 0.26655 0.28019 0.29583 0.29833 0.30381 Eigenvalues --- 0.30569 0.30969 0.31039 0.31102 0.31199 Eigenvalues --- 0.31206 0.31438 0.31582 0.32079 0.32396 Eigenvalues --- 0.33446 0.38628 0.39984 0.43399 0.44356 Eigenvalues --- 0.48184 0.57999 0.78521 0.96921 0.98415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.56827365D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.45673 -1.33908 -6.06899 6.05411 -3.10277 Iteration 1 RMS(Cart)= 0.01207336 RMS(Int)= 0.00223761 Iteration 2 RMS(Cart)= 0.00034287 RMS(Int)= 0.00221900 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00221900 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00221900 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82859 0.00034 0.00034 -0.00049 0.00002 2.82861 R2 2.66503 -0.00019 0.00109 -0.00269 -0.00107 2.66396 R3 2.29870 0.00027 0.00067 -0.00039 0.00028 2.29898 R4 2.54900 0.00053 0.00086 -0.00157 -0.00116 2.54784 R5 2.06169 -0.00033 0.00187 -0.00128 0.00059 2.06227 R6 6.96344 -0.00025 -0.06332 0.07051 0.00363 6.96706 R7 2.82813 0.00062 -0.00109 0.00137 -0.00016 2.82797 R8 5.18204 0.00059 -0.06487 0.03827 -0.01928 5.16276 R9 7.17198 0.00025 -0.06947 0.06208 -0.00907 7.16291 R10 2.05413 0.00198 0.00076 0.00366 -0.00408 2.05005 R11 2.66202 0.00039 -0.00013 0.00046 0.00047 2.66250 R12 2.29948 -0.00031 -0.00003 -0.00001 -0.00004 2.29944 R13 2.12435 -0.00020 -0.00427 -0.00006 0.00034 2.12470 R14 2.86233 -0.00052 0.00155 -0.00473 -0.00222 2.86011 R15 2.11928 -0.00034 0.00197 -0.00257 -0.00060 2.11868 R16 6.66677 -0.00028 -0.06846 0.06639 -0.00128 6.66549 R17 2.86850 -0.00042 -0.00039 0.00125 0.00122 2.86973 R18 2.12022 0.00007 -0.00024 -0.00002 -0.00026 2.11996 R19 2.11840 -0.00001 0.00075 -0.00122 -0.00046 2.11794 R20 2.86506 -0.00003 0.00232 -0.00228 0.00003 2.86509 R21 2.11861 0.00027 -0.00145 0.00171 0.00026 2.11887 R22 2.12462 -0.00020 -0.00006 0.00009 0.00002 2.12464 R23 2.85772 0.00058 0.00046 0.00022 -0.00040 2.85732 R24 2.86735 0.00031 -0.00209 0.00257 0.00057 2.86792 R25 2.12080 0.00010 -0.00028 -0.00006 -0.00035 2.12046 R26 2.11844 0.00017 0.00018 0.00019 0.00038 2.11881 R27 2.86516 0.00023 0.00147 -0.00179 -0.00016 2.86500 R28 2.11913 0.00007 -0.00005 -0.00013 -0.00019 2.11894 R29 2.12007 -0.00012 0.00034 -0.00047 -0.00013 2.11993 R30 2.12110 0.00006 0.00001 -0.00132 -0.00131 2.11979 R31 2.11919 -0.00006 0.00045 -0.00026 0.00020 2.11938 A1 1.88909 0.00007 -0.00083 0.00142 0.00070 1.88979 A2 2.35452 -0.00040 0.00137 -0.00293 -0.00162 2.35290 A3 2.03957 0.00033 -0.00054 0.00152 0.00092 2.04049 A4 1.88441 0.00008 0.00006 0.00006 -0.00073 1.88368 A5 2.12310 0.00005 -0.00075 0.00213 0.00175 2.12485 A6 2.27567 -0.00013 0.00078 -0.00218 -0.00104 2.27464 A7 1.88521 -0.00026 0.00033 -0.00076 0.00088 1.88608 A8 2.06126 0.00013 0.03416 -0.04180 -0.00431 2.05695 A9 2.27043 0.00032 -0.00101 0.00440 0.00428 2.27472 A10 1.61533 0.00005 -0.03405 0.02843 -0.00357 1.61176 A11 2.12753 -0.00006 0.00095 -0.00362 -0.00515 2.12238 A12 1.10140 -0.00020 -0.00457 0.00823 0.00347 1.10487 A13 1.88965 -0.00001 -0.00003 0.00022 -0.00060 1.88905 A14 2.35078 0.00006 0.00012 0.00024 0.00076 2.35154 A15 2.04276 -0.00005 -0.00009 -0.00047 -0.00015 2.04260 A16 1.87638 0.00012 0.00056 -0.00089 -0.00020 1.87618 A17 2.71799 -0.00024 -0.01155 0.03827 0.01572 2.73372 A18 1.90124 0.00018 -0.00237 0.00654 0.00783 1.90907 A19 1.87049 -0.00017 0.00596 -0.00314 -0.00259 1.86789 A20 0.23963 0.00015 -0.00126 -0.01965 -0.01236 0.22727 A21 1.91682 -0.00015 -0.00502 -0.00330 -0.00493 1.91189 A22 1.91092 -0.00006 0.00260 -0.00209 0.00060 1.91152 A23 2.04279 0.00036 -0.00640 0.01628 0.00811 2.05089 A24 1.94973 0.00012 -0.00021 0.00180 -0.00136 1.94836 A25 1.95651 -0.00021 0.01431 -0.03282 -0.01576 1.94075 A26 1.91291 0.00007 -0.00067 0.00001 0.00044 1.91335 A27 1.67833 -0.00029 -0.00958 0.01853 0.00838 1.68671 A28 1.90385 -0.00013 0.00069 -0.00412 -0.00338 1.90047 A29 1.91593 -0.00004 0.00228 0.00022 0.00148 1.91742 A30 1.94722 0.00011 -0.00315 0.00317 0.00162 1.94884 A31 1.87287 0.00002 0.00031 0.00055 0.00115 1.87402 A32 1.91009 0.00004 0.00116 -0.00120 -0.00151 1.90857 A33 1.91234 -0.00002 -0.00110 0.00126 0.00059 1.91293 A34 1.67218 -0.00012 -0.00197 -0.00156 -0.00332 1.66887 A35 1.86521 0.00008 -0.00093 0.00004 -0.00097 1.86424 A36 1.90892 0.00008 0.00026 -0.00042 0.00002 1.90894 A37 1.91251 0.00021 -0.00095 0.00102 0.00053 1.91303 A38 1.90456 0.00004 0.00140 -0.00058 0.00100 1.90556 A39 1.91096 -0.00015 0.00271 -0.00091 0.00167 1.91263 A40 1.95928 -0.00024 -0.00238 0.00080 -0.00217 1.95710 A41 1.90081 0.00007 -0.00080 -0.00071 -0.00202 1.89880 A42 1.91321 0.00006 0.00022 0.00033 0.00079 1.91400 A43 1.95661 -0.00015 -0.00017 0.00008 0.00033 1.95693 A44 1.87138 -0.00005 0.00016 0.00050 0.00071 1.87210 A45 1.90942 -0.00006 0.00054 -0.00120 -0.00103 1.90838 A46 1.91042 0.00013 0.00009 0.00100 0.00122 1.91164 A47 1.96274 0.00022 -0.00305 0.00189 -0.00148 1.96125 A48 1.90552 -0.00014 0.00094 -0.00068 -0.00009 1.90543 A49 1.91566 -0.00013 0.00144 -0.00090 0.00106 1.91672 A50 1.91405 0.00005 -0.00025 -0.00020 0.00070 1.91475 A51 1.89830 -0.00006 0.00125 -0.00025 0.00005 1.89834 A52 1.86503 0.00006 -0.00017 0.00006 -0.00016 1.86487 A53 1.96106 0.00015 -0.00122 0.00130 -0.00113 1.95992 A54 1.91078 -0.00008 0.00024 0.00131 0.00190 1.91268 A55 1.90343 -0.00007 0.00152 -0.00262 -0.00072 1.90271 A56 1.90391 -0.00006 -0.00123 0.00138 0.00100 1.90491 A57 1.91714 0.00004 0.00036 0.00015 0.00038 1.91752 A58 1.86506 0.00001 0.00042 -0.00167 -0.00144 1.86362 D1 -0.00496 0.00012 0.00167 0.00335 0.00545 0.00049 D2 3.14041 -0.00004 0.00612 0.00257 0.00857 -3.13420 D3 3.13990 -0.00006 0.00392 -0.00351 0.00081 3.14070 D4 0.00208 -0.00021 0.00837 -0.00429 0.00394 0.00602 D5 0.00852 -0.00014 -0.00263 -0.00504 -0.00738 0.00114 D6 -3.13567 -0.00001 -0.00441 0.00039 -0.00369 -3.13936 D7 -0.00050 -0.00004 -0.00004 -0.00034 -0.00131 -0.00182 D8 1.79901 -0.00008 -0.02102 0.01480 -0.00710 1.79191 D9 -3.13604 -0.00014 -0.00024 -0.00349 -0.00409 -3.14013 D10 3.13686 0.00013 -0.00505 0.00055 -0.00479 3.13207 D11 -1.34681 0.00009 -0.02603 0.01568 -0.01057 -1.35739 D12 0.00133 0.00004 -0.00524 -0.00261 -0.00757 -0.00624 D13 0.00581 -0.00004 -0.00159 -0.00279 -0.00324 0.00258 D14 -3.13486 0.00004 -0.00504 -0.00285 -0.00612 -3.14098 D15 -2.10052 -0.00014 -0.02372 0.03102 0.00264 -2.09788 D16 1.04200 -0.00006 -0.02716 0.03096 -0.00024 1.04175 D17 -3.14124 0.00004 -0.00141 0.00008 -0.00072 3.14123 D18 0.00128 0.00013 -0.00485 0.00003 -0.00360 -0.00232 D19 -0.10290 0.00021 -0.01155 -0.01433 -0.02408 -0.12698 D20 1.85200 -0.00003 -0.01105 -0.00936 -0.02629 1.82571 D21 -2.25329 -0.00007 -0.00105 -0.03269 -0.03120 -2.28450 D22 -1.73504 0.00011 -0.04078 0.03879 -0.00167 -1.73671 D23 1.41334 0.00000 -0.04100 0.03524 -0.00479 1.40855 D24 0.10234 0.00004 0.00171 -0.01249 -0.00615 0.09619 D25 -0.00882 0.00012 0.00261 0.00485 0.00660 -0.00222 D26 3.13204 0.00005 0.00535 0.00489 0.00890 3.14094 D27 -1.12488 -0.00002 0.02089 -0.00316 0.01706 -1.10783 D28 3.09239 0.00005 0.01572 -0.00245 0.01359 3.10598 D29 1.11621 0.00045 -0.05417 0.10200 0.05670 1.17291 D30 1.01563 0.00015 0.01577 0.00120 0.01727 1.03290 D31 -3.13698 0.00013 -0.01433 0.00108 -0.00886 3.13735 D32 -1.08942 0.00006 -0.01222 -0.00054 -0.00859 -1.09801 D33 1.03391 0.00009 -0.01420 0.00330 -0.00575 1.02817 D34 -1.09665 0.00000 -0.00708 -0.00014 -0.00715 -1.10380 D35 0.95091 -0.00007 -0.00497 -0.00175 -0.00688 0.94403 D36 3.07424 -0.00004 -0.00695 0.00209 -0.00403 3.07020 D37 2.93584 0.00004 -0.02441 0.03428 0.00764 2.94348 D38 -1.29978 -0.00003 -0.02230 0.03266 0.00790 -1.29188 D39 0.82354 0.00000 -0.02428 0.03651 0.01075 0.83429 D40 1.02561 0.00012 -0.00632 -0.00037 -0.00708 1.01853 D41 3.07317 0.00005 -0.00421 -0.00199 -0.00682 3.06635 D42 -1.08669 0.00008 -0.00619 0.00186 -0.00397 -1.09065 D43 -1.21240 0.00030 -0.05588 0.07899 0.03045 -1.18195 D44 -0.22928 -0.00009 0.02371 -0.03704 -0.01428 -0.24356 D45 -2.45807 -0.00012 0.01243 -0.01733 -0.00737 -2.46544 D46 1.83405 0.00001 0.01055 -0.01664 -0.00720 1.82685 D47 -1.69218 -0.00022 -0.00362 0.02264 0.01367 -1.67851 D48 0.43643 -0.00011 -0.00533 0.02316 0.01350 0.44993 D49 2.47532 -0.00019 -0.00417 0.02232 0.01386 2.48919 D50 0.41939 -0.00001 -0.01014 0.02983 0.01929 0.43868 D51 2.54800 0.00009 -0.01185 0.03036 0.01912 2.56712 D52 -1.69629 0.00002 -0.01069 0.02952 0.01948 -1.67681 D53 2.54050 0.00003 -0.00753 0.02839 0.01945 2.55995 D54 -1.61408 0.00014 -0.00923 0.02891 0.01928 -1.59480 D55 0.42482 0.00006 -0.00808 0.02808 0.01964 0.44446 D56 -1.71615 -0.00031 0.00384 0.00057 0.00598 -1.71017 D57 0.41246 -0.00020 0.00213 0.00109 0.00581 0.41827 D58 2.45135 -0.00028 0.00329 0.00025 0.00617 2.45752 D59 0.64297 -0.00013 0.01557 -0.03461 -0.01823 0.62474 D60 -1.47531 -0.00010 0.01778 -0.03814 -0.02007 -1.49539 D61 2.77290 -0.00003 0.01628 -0.03538 -0.01901 2.75390 D62 -1.46569 -0.00007 0.01598 -0.03068 -0.01403 -1.47972 D63 2.69921 -0.00004 0.01819 -0.03421 -0.01587 2.68334 D64 0.66425 0.00003 0.01669 -0.03145 -0.01480 0.64944 D65 2.76838 -0.00012 0.01557 -0.03137 -0.01488 2.75350 D66 0.65009 -0.00009 0.01777 -0.03490 -0.01672 0.63338 D67 -1.38488 -0.00001 0.01628 -0.03215 -0.01565 -1.40052 D68 -1.06614 0.00000 -0.00432 -0.00443 -0.00877 -1.07491 D69 0.97631 0.00002 -0.00450 -0.00404 -0.00863 0.96768 D70 3.10159 0.00013 -0.00438 -0.00249 -0.00631 3.09528 D71 -3.10089 -0.00016 -0.00416 -0.00391 -0.00817 -3.10907 D72 -1.05844 -0.00014 -0.00434 -0.00353 -0.00803 -1.06647 D73 1.06684 -0.00003 -0.00422 -0.00197 -0.00571 1.06113 D74 1.06057 0.00016 -0.00692 -0.00289 -0.00954 1.05103 D75 3.10303 0.00018 -0.00711 -0.00251 -0.00940 3.09363 D76 -1.05488 0.00029 -0.00699 -0.00095 -0.00708 -1.06196 D77 2.51230 0.00011 -0.01293 0.03473 0.02159 2.53389 D78 -1.64868 0.00007 -0.01429 0.03821 0.02395 -1.62473 D79 0.39017 0.00006 -0.01429 0.03708 0.02301 0.41318 D80 -1.73043 0.00024 -0.01304 0.03483 0.02168 -1.70874 D81 0.39178 0.00020 -0.01439 0.03831 0.02404 0.41582 D82 2.43063 0.00019 -0.01439 0.03719 0.02310 2.45373 D83 0.38763 0.00002 -0.01101 0.03401 0.02266 0.41029 D84 2.50984 -0.00002 -0.01236 0.03749 0.02502 2.53485 D85 -1.73450 -0.00002 -0.01236 0.03636 0.02408 -1.71042 D86 0.61050 -0.00005 0.01680 -0.03120 -0.01505 0.59545 D87 -1.51326 -0.00006 0.01786 -0.03146 -0.01442 -1.52768 D88 2.73608 -0.00012 0.01748 -0.03127 -0.01465 2.72143 D89 -1.49999 0.00000 0.01753 -0.02954 -0.01201 -1.51200 D90 2.65943 0.00000 0.01859 -0.02980 -0.01138 2.64805 D91 0.62559 -0.00007 0.01821 -0.02961 -0.01161 0.61398 D92 2.73738 0.00002 0.01699 -0.03003 -0.01297 2.72440 D93 0.61362 0.00001 0.01805 -0.03030 -0.01235 0.60127 D94 -1.42023 -0.00005 0.01767 -0.03011 -0.01257 -1.43280 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.071247 0.001800 NO RMS Displacement 0.012318 0.001200 NO Predicted change in Energy=-1.933612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378392 -1.382698 0.683488 2 6 0 1.454222 -0.789828 1.700804 3 6 0 1.404384 0.541002 1.490557 4 6 0 2.295448 0.861425 0.331745 5 8 0 2.867217 -0.340534 -0.130280 6 1 0 0.955344 -1.405450 2.451193 7 1 0 -0.794883 1.551646 0.223387 8 8 0 2.604295 1.881972 -0.254539 9 8 0 2.769503 -2.506999 0.432451 10 6 0 -1.769867 1.519112 -0.335622 11 6 0 -1.555448 0.860862 -1.681515 12 1 0 -2.097713 2.580702 -0.485740 13 1 0 0.852606 1.314392 2.014278 14 1 0 -2.533516 0.828730 -2.230030 15 1 0 -0.846809 1.473783 -2.296555 16 6 0 -1.588868 -1.262732 -0.326149 17 1 0 -1.715625 -2.352395 -0.558063 18 1 0 -0.864330 -1.194783 0.530882 19 6 0 -2.918513 -0.682678 0.100251 20 1 0 -3.646104 -0.784787 -0.747857 21 1 0 -3.327783 -1.271130 0.962442 22 6 0 -2.805243 0.777642 0.491630 23 1 0 -2.535924 0.858391 1.577103 24 1 0 -3.809057 1.263154 0.368681 25 6 0 -1.014706 -0.548034 -1.535602 26 1 0 0.103017 -0.514550 -1.446795 27 1 0 -1.248245 -1.127401 -2.467063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496835 0.000000 3 C 2.302319 1.348257 0.000000 4 C 2.273035 2.304045 1.496500 0.000000 5 O 1.409707 2.356117 2.354591 1.408933 0.000000 6 H 2.269441 1.091307 2.216559 3.380334 3.384273 7 H 4.346463 3.567035 2.732013 3.168326 4.137197 8 O 3.404262 3.504933 2.506661 1.216813 2.241451 9 O 1.216569 2.507460 3.503348 3.403108 2.240487 10 C 5.164023 4.457912 3.790448 4.171896 5.000300 11 C 5.109002 4.819022 4.350283 4.345413 4.838352 12 H 6.091892 5.362620 4.508970 4.787908 5.771525 13 H 3.372435 2.210871 1.084839 2.262275 3.375880 14 H 6.124201 5.828657 5.425183 5.466502 5.911349 15 H 5.238517 5.137856 4.503351 4.142067 4.666743 16 C 4.095474 3.686811 3.938710 4.475799 4.554724 17 H 4.386654 4.194284 4.722610 5.216234 5.023248 18 H 3.251745 2.628381 3.013467 3.775161 3.884754 19 C 5.374699 4.657688 4.702954 5.442723 5.800420 20 H 6.220996 5.657676 5.681166 6.259201 6.557600 21 H 5.714079 4.862551 5.094717 6.047008 6.359094 22 C 5.619070 4.697032 4.332991 5.103884 5.814971 23 H 5.474626 4.318935 3.954018 4.989297 5.791935 24 H 6.736777 5.804429 5.381457 6.117821 6.884288 25 C 4.139340 4.077793 4.024380 4.053477 4.133681 26 H 3.235601 3.436410 3.381683 3.140583 3.066642 27 H 4.810784 4.978795 5.048046 4.934219 4.797577 6 7 8 9 10 6 H 0.000000 7 H 4.095220 0.000000 8 O 4.565870 3.448469 0.000000 9 O 2.929146 5.405659 4.445483 0.000000 10 C 4.873004 1.124341 4.389936 6.115994 0.000000 11 C 5.340367 2.164323 4.514686 5.875078 1.513505 12 H 5.816884 1.805321 4.759260 7.100533 1.121157 13 H 2.756627 2.444954 2.922001 4.558476 3.527223 14 H 6.251204 3.092686 5.604372 6.807194 2.156054 15 H 5.837709 2.521679 4.030703 6.030904 2.167798 16 C 3.769219 2.975421 5.241843 4.595549 2.787742 17 H 4.133570 4.086560 6.056707 4.595801 3.878271 18 H 2.653900 2.764462 4.702623 3.864756 2.989322 19 C 4.588692 3.084991 6.099567 5.982643 2.521359 20 H 5.638481 3.812047 6.813403 6.746788 2.999692 21 H 4.536475 3.863917 6.827346 6.243810 3.449278 22 C 4.769464 2.170849 5.571303 6.470715 1.518593 23 H 4.251819 2.311791 5.551981 6.386207 2.163773 24 H 5.844469 3.031433 6.473209 7.582583 2.172522 25 C 4.528884 2.747913 4.543482 4.693720 2.506654 26 H 4.088333 2.804442 3.663493 3.822507 2.979627 27 H 5.396513 3.823788 5.365973 5.143226 3.437901 11 12 13 14 15 11 C 0.000000 12 H 2.163742 0.000000 13 H 4.434332 4.069154 0.000000 14 H 1.121836 2.510354 5.451223 0.000000 15 H 1.120766 2.463550 4.636453 1.807069 0.000000 16 C 2.519481 3.880256 4.252055 2.981834 3.452776 17 H 3.407759 4.948401 5.163146 3.685645 4.291484 18 H 3.098067 4.099883 3.382941 3.808336 3.887924 19 C 2.723078 3.415663 4.676871 2.804067 3.832357 20 H 2.819702 3.713858 5.681051 2.457260 3.916077 21 H 3.831066 4.294988 5.026623 3.902839 4.930602 22 C 2.508281 2.169534 3.998302 2.735668 3.477650 23 H 3.402930 2.722813 3.446911 3.807250 4.270485 24 H 3.073092 2.322643 4.943857 2.927291 3.990334 25 C 1.516140 3.473342 4.422345 2.164369 2.166791 26 H 2.167339 3.917579 3.985717 3.060909 2.361722 27 H 2.159780 4.289204 5.518909 2.352563 2.637496 16 17 18 19 20 16 C 0.000000 17 H 1.121257 0.000000 18 H 1.124311 1.802934 0.000000 19 C 1.512030 2.160619 2.160408 0.000000 20 H 2.153715 2.494027 3.088938 1.122098 0.000000 21 H 2.164339 2.465791 2.502134 1.121227 1.806372 22 C 2.512262 3.476529 2.767516 1.516094 2.164385 23 H 3.003074 3.942205 2.846811 2.168493 3.055810 24 H 3.433967 4.279429 3.839164 2.156707 2.338220 25 C 1.517640 2.168545 2.170542 2.513688 2.756964 26 H 2.162891 2.734041 2.304275 3.398715 3.823278 27 H 2.172061 2.315888 3.023179 3.094944 2.970317 21 22 23 24 25 21 H 0.000000 22 C 2.166144 0.000000 23 H 2.353659 1.121296 0.000000 24 H 2.647031 1.121821 1.801384 0.000000 25 C 3.480434 3.012160 3.739128 3.836026 0.000000 26 H 4.259956 3.726289 4.241809 4.664816 1.121746 27 H 4.013308 3.848025 4.685806 4.507101 1.121529 26 27 26 H 0.000000 27 H 1.800679 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426250 0.992354 -0.031650 2 6 0 1.632349 0.744358 -1.276132 3 6 0 1.351364 -0.573046 -1.333501 4 6 0 1.954021 -1.228870 -0.130916 5 8 0 2.597761 -0.237454 0.635755 6 1 0 1.377281 1.551533 -1.964871 7 1 0 -1.169000 -1.371826 -0.645305 8 8 0 1.996319 -2.369129 0.291758 9 8 0 2.922615 1.974380 0.487279 10 6 0 -2.216025 -1.258892 -0.251444 11 6 0 -2.163620 -0.875511 1.211762 12 1 0 -2.716783 -2.256140 -0.359751 13 1 0 0.800817 -1.141885 -2.075252 14 1 0 -3.211739 -0.760725 1.594891 15 1 0 -1.679065 -1.695122 1.802997 16 6 0 -1.634398 1.411715 0.297262 17 1 0 -1.642644 2.454493 0.709285 18 1 0 -0.780153 1.356800 -0.431658 19 6 0 -2.930822 1.151951 -0.436253 20 1 0 -3.781405 1.242015 0.290038 21 1 0 -3.081881 1.935054 -1.224340 22 6 0 -2.959709 -0.222510 -1.075443 23 1 0 -2.506918 -0.172618 -2.100039 24 1 0 -4.028490 -0.536870 -1.207222 25 6 0 -1.406363 0.420738 1.423848 26 1 0 -0.308662 0.205581 1.507949 27 1 0 -1.723196 0.873601 2.399737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1578160 0.4697780 0.4124899 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 475.8553686146 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178004045124 A.U. after 12 cycles Convg = 0.3460D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512964 -0.000328132 -0.000424620 2 6 0.000116672 -0.001271415 0.000834326 3 6 0.001787502 -0.001148214 -0.000733339 4 6 0.000145336 0.000409422 -0.001079123 5 8 0.000085208 -0.000227368 -0.000139585 6 1 -0.000090768 0.000187782 -0.000695088 7 1 -0.000454321 -0.000585150 -0.000736403 8 8 0.000075058 -0.000300059 0.000295663 9 8 -0.000065932 -0.000149061 0.000134341 10 6 -0.000787894 0.000126982 0.000747222 11 6 0.000395303 -0.000017096 0.000165439 12 1 0.000119184 -0.000024391 0.000117112 13 1 -0.002391555 0.002999644 0.001925810 14 1 -0.000156387 0.000230502 -0.000415006 15 1 0.000142394 0.000086884 0.000084364 16 6 0.000935766 -0.001099802 -0.000008514 17 1 0.000083433 -0.000181348 -0.000132583 18 1 -0.000139890 0.000607411 -0.000260265 19 6 -0.000668034 0.000038640 0.000318306 20 1 -0.000386501 -0.000078126 -0.000062519 21 1 0.000001838 0.000022256 -0.000011468 22 6 0.000537978 0.000359592 -0.000206828 23 1 0.000116761 0.000024909 0.000077419 24 1 0.000229292 0.000190259 -0.000086123 25 6 -0.000340432 0.000095694 0.000160023 26 1 0.000385458 -0.000011470 0.000030796 27 1 -0.000188433 0.000041657 0.000100642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999644 RMS 0.000662562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003366243 RMS 0.000346218 Search for a local minimum. Step number 30 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -1.33D-05 DEPred=-1.93D-07 R= 6.89D+01 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.5227D+00 4.5282D-01 Trust test= 6.89D+01 RLast= 1.51D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00029 0.00174 0.00439 0.00508 0.00645 Eigenvalues --- 0.00887 0.00995 0.01211 0.01535 0.01828 Eigenvalues --- 0.01961 0.02307 0.03008 0.03402 0.03549 Eigenvalues --- 0.03801 0.04116 0.04246 0.04473 0.04658 Eigenvalues --- 0.04813 0.05103 0.05151 0.05262 0.05522 Eigenvalues --- 0.05742 0.06040 0.06827 0.07853 0.08190 Eigenvalues --- 0.08328 0.08381 0.08656 0.08938 0.09028 Eigenvalues --- 0.10136 0.11853 0.12134 0.12410 0.13919 Eigenvalues --- 0.14997 0.18218 0.19035 0.19961 0.20927 Eigenvalues --- 0.22295 0.24269 0.24628 0.25117 0.25589 Eigenvalues --- 0.26742 0.28032 0.29546 0.29848 0.30289 Eigenvalues --- 0.30516 0.30970 0.31057 0.31102 0.31189 Eigenvalues --- 0.31225 0.31437 0.31671 0.32068 0.32661 Eigenvalues --- 0.33631 0.39103 0.42099 0.43312 0.44402 Eigenvalues --- 0.51141 0.57963 0.82249 0.96946 0.98565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.08846121D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48914 -9.02976 4.73731 0.00000 3.80331 Iteration 1 RMS(Cart)= 0.05934694 RMS(Int)= 0.00217110 Iteration 2 RMS(Cart)= 0.00147984 RMS(Int)= 0.00179989 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00179988 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00179988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82861 0.00050 0.00095 -0.00198 -0.00107 2.82754 R2 2.66396 0.00010 0.00078 -0.00099 -0.00029 2.66366 R3 2.29898 0.00009 -0.00034 0.00030 -0.00004 2.29895 R4 2.54784 0.00133 0.00048 0.00178 0.00252 2.55036 R5 2.06227 -0.00054 -0.00091 0.00059 -0.00033 2.06195 R6 6.96706 -0.00043 -0.09981 0.22398 0.12726 7.09432 R7 2.82797 0.00091 0.00027 0.00062 0.00097 2.82894 R8 5.16276 0.00079 -0.06842 0.18894 0.11483 5.27759 R9 7.16291 0.00036 -0.10408 0.23598 0.13261 7.29552 R10 2.05005 0.00337 -0.00187 0.01217 0.01675 2.06680 R11 2.66250 0.00050 0.00009 -0.00119 -0.00112 2.66138 R12 2.29944 -0.00038 -0.00013 0.00015 0.00002 2.29946 R13 2.12470 -0.00015 0.00426 -0.00789 -0.00751 2.11718 R14 2.86011 0.00010 0.00168 0.00109 0.00195 2.86206 R15 2.11868 -0.00007 0.00035 0.00273 0.00308 2.12176 R16 6.66549 -0.00033 -0.11074 0.25460 0.14370 6.80919 R17 2.86973 -0.00059 0.00067 -0.00362 -0.00327 2.86645 R18 2.11996 0.00033 -0.00077 0.00247 0.00170 2.12166 R19 2.11794 0.00009 0.00034 0.00017 0.00051 2.11845 R20 2.86509 0.00012 -0.00192 0.00313 0.00130 2.86639 R21 2.11887 0.00019 0.00018 -0.00043 -0.00025 2.11862 R22 2.12464 -0.00025 -0.00004 -0.00048 -0.00052 2.12412 R23 2.85732 0.00081 -0.00073 0.00039 0.00045 2.85777 R24 2.86792 0.00000 -0.00042 -0.00351 -0.00396 2.86397 R25 2.12046 0.00030 0.00033 0.00085 0.00119 2.12164 R26 2.11881 -0.00002 -0.00062 0.00051 -0.00010 2.11871 R27 2.86500 0.00045 -0.00145 0.00272 0.00102 2.86603 R28 2.11894 0.00010 0.00024 -0.00031 -0.00007 2.11888 R29 2.11993 -0.00011 -0.00033 0.00135 0.00102 2.12095 R30 2.11979 0.00039 0.00243 -0.00279 -0.00036 2.11943 R31 2.11938 -0.00007 -0.00044 0.00093 0.00049 2.11987 A1 1.88979 -0.00005 0.00025 -0.00134 -0.00107 1.88872 A2 2.35290 -0.00020 0.00172 -0.00007 0.00165 2.35456 A3 2.04049 0.00024 -0.00199 0.00141 -0.00058 2.03991 A4 1.88368 0.00023 -0.00009 0.00250 0.00259 1.88626 A5 2.12485 -0.00019 -0.00115 -0.00091 -0.00213 2.12271 A6 2.27464 -0.00004 0.00121 -0.00170 -0.00056 2.27408 A7 1.88608 -0.00057 -0.00048 -0.00303 -0.00380 1.88228 A8 2.05695 0.00028 0.06129 -0.13631 -0.07803 1.97892 A9 2.27472 0.00023 -0.00755 0.00908 0.00142 2.27614 A10 1.61176 0.00018 -0.04202 0.11441 0.07232 1.68409 A11 2.12238 0.00034 0.00790 -0.00610 0.00224 2.12462 A12 1.10487 -0.00024 -0.01287 0.03116 0.01843 1.12330 A13 1.88905 0.00014 0.00097 0.00086 0.00204 1.89109 A14 2.35154 -0.00004 0.00071 -0.00266 -0.00205 2.34949 A15 2.04260 -0.00009 -0.00169 0.00180 0.00001 2.04261 A16 1.87618 0.00025 -0.00088 0.00106 0.00023 1.87641 A17 2.73372 -0.00047 -0.05685 0.09204 0.04464 2.77836 A18 1.90907 -0.00013 -0.00808 0.00844 -0.00210 1.90697 A19 1.86789 -0.00017 0.00219 -0.00934 -0.00227 1.86562 A20 0.22727 0.00033 0.03092 -0.03499 -0.01128 0.21599 A21 1.91189 0.00021 0.00620 0.00423 0.00673 1.91861 A22 1.91152 0.00002 -0.00206 0.00259 0.00050 1.91202 A23 2.05089 0.00018 -0.02140 0.03655 0.01586 2.06675 A24 1.94836 0.00009 0.00074 -0.00120 0.00189 1.95025 A25 1.94075 -0.00018 0.04316 -0.07772 -0.03697 1.90378 A26 1.91335 -0.00002 0.00097 -0.00503 -0.00491 1.90843 A27 1.68671 -0.00011 -0.02365 0.04674 0.02424 1.71095 A28 1.90047 0.00008 0.00607 -0.00846 -0.00247 1.89801 A29 1.91742 -0.00009 -0.00369 0.00421 0.00137 1.91878 A30 1.94884 -0.00003 -0.00154 0.00578 0.00297 1.95181 A31 1.87402 -0.00006 -0.00067 -0.00060 -0.00151 1.87251 A32 1.90857 -0.00001 0.00086 -0.00253 -0.00041 1.90817 A33 1.91293 0.00011 -0.00098 0.00124 -0.00017 1.91277 A34 1.66887 -0.00031 0.00129 -0.00667 -0.00600 1.66287 A35 1.86424 0.00016 -0.00044 -0.00091 -0.00127 1.86297 A36 1.90894 0.00013 -0.00044 -0.00040 -0.00099 1.90794 A37 1.91303 0.00008 -0.00021 -0.00368 -0.00430 1.90874 A38 1.90556 -0.00004 -0.00112 0.00209 0.00081 1.90637 A39 1.91263 -0.00028 -0.00099 0.00051 -0.00038 1.91225 A40 1.95710 -0.00005 0.00300 0.00226 0.00578 1.96289 A41 1.89880 0.00016 0.00224 -0.00285 -0.00017 1.89863 A42 1.91400 0.00014 0.00068 -0.00435 -0.00384 1.91016 A43 1.95693 -0.00034 -0.00129 0.00797 0.00625 1.96318 A44 1.87210 -0.00012 -0.00071 -0.00030 -0.00107 1.87102 A45 1.90838 0.00004 0.00084 -0.00123 -0.00004 1.90835 A46 1.91164 0.00012 -0.00174 0.00040 -0.00144 1.91020 A47 1.96125 0.00032 0.00109 0.00314 0.00445 1.96570 A48 1.90543 -0.00020 0.00029 0.00047 0.00104 1.90648 A49 1.91672 -0.00021 0.00103 -0.00727 -0.00666 1.91006 A50 1.91475 0.00005 -0.00056 0.00225 0.00073 1.91548 A51 1.89834 -0.00007 -0.00215 0.00169 0.00037 1.89871 A52 1.86487 0.00010 0.00024 -0.00046 -0.00020 1.86467 A53 1.95992 0.00016 0.00028 0.00262 0.00413 1.96405 A54 1.91268 -0.00007 -0.00320 0.00445 0.00089 1.91357 A55 1.90271 -0.00003 0.00047 0.00089 0.00099 1.90370 A56 1.90491 -0.00007 0.00100 -0.00283 -0.00263 1.90229 A57 1.91752 -0.00007 -0.00087 -0.00281 -0.00362 1.91390 A58 1.86362 0.00008 0.00241 -0.00256 0.00003 1.86365 D1 0.00049 -0.00003 -0.00774 0.00871 0.00067 0.00115 D2 -3.13420 -0.00017 -0.01322 0.02252 0.00935 -3.12485 D3 3.14070 0.00005 -0.00283 0.00498 0.00189 -3.14059 D4 0.00602 -0.00010 -0.00831 0.01880 0.01057 0.01659 D5 0.00114 0.00002 0.01474 -0.01991 -0.00535 -0.00422 D6 -3.13936 -0.00003 0.01085 -0.01695 -0.00633 3.13750 D7 -0.00182 0.00002 -0.00216 0.00557 0.00404 0.00222 D8 1.79191 0.00002 -0.02890 0.08124 0.05306 1.84497 D9 -3.14013 -0.00002 -0.00534 0.02426 0.01900 -3.12113 D10 3.13207 0.00018 0.00398 -0.00983 -0.00566 3.12641 D11 -1.35739 0.00018 -0.02276 0.06583 0.04336 -1.31403 D12 -0.00624 0.00014 0.00080 0.00886 0.00930 0.00306 D13 0.00258 0.00000 0.01140 -0.01811 -0.00748 -0.00491 D14 -3.14098 0.00014 0.01199 -0.01817 -0.00736 3.13485 D15 -2.09788 -0.00024 -0.03828 0.08364 0.04837 -2.04951 D16 1.04175 -0.00009 -0.03769 0.08358 0.04850 1.09025 D17 3.14123 0.00003 0.01423 -0.03480 -0.02088 3.12036 D18 -0.00232 0.00018 0.01482 -0.03486 -0.02075 -0.02307 D19 -0.12698 0.00023 0.01023 0.01090 0.02073 -0.10625 D20 1.82571 -0.00025 -0.00706 0.03947 0.03431 1.86002 D21 -2.28450 0.00011 0.03906 -0.04340 -0.00627 -2.29077 D22 -1.73671 -0.00002 -0.05552 0.13439 0.07907 -1.65764 D23 1.40855 -0.00006 -0.05907 0.15524 0.09583 1.50437 D24 0.09619 0.00011 0.01932 -0.02829 -0.01268 0.08351 D25 -0.00222 -0.00001 -0.01604 0.02320 0.00776 0.00554 D26 3.14094 -0.00013 -0.01651 0.02326 0.00766 -3.13458 D27 -1.10783 -0.00009 -0.00127 -0.03830 -0.03875 -1.14658 D28 3.10598 0.00005 0.00434 -0.04065 -0.03693 3.06905 D29 1.17291 0.00055 -0.11027 0.23104 0.11385 1.28677 D30 1.03290 0.00007 -0.00152 -0.03160 -0.03341 0.99949 D31 3.13735 0.00031 0.01388 0.00505 0.01450 -3.13134 D32 -1.09801 0.00023 0.01448 0.00179 0.01202 -1.08599 D33 1.02817 0.00029 0.00973 0.01017 0.01476 1.04293 D34 -1.10380 0.00003 0.01076 0.00014 0.01083 -1.09297 D35 0.94403 -0.00004 0.01136 -0.00311 0.00835 0.95238 D36 3.07020 0.00002 0.00660 0.00526 0.01110 3.08130 D37 2.94348 0.00012 -0.02985 0.07646 0.04918 2.99266 D38 -1.29188 0.00004 -0.02926 0.07321 0.04671 -1.24518 D39 0.83429 0.00010 -0.03401 0.08158 0.04945 0.88375 D40 1.01853 0.00008 0.01110 -0.00523 0.00621 1.02474 D41 3.06635 0.00000 0.01170 -0.00848 0.00373 3.07009 D42 -1.09065 0.00006 0.00695 -0.00011 0.00648 -1.08417 D43 -1.18195 0.00051 -0.08670 0.20965 0.11731 -1.06464 D44 -0.24356 -0.00005 0.03549 -0.08431 -0.04817 -0.29173 D45 -2.46544 -0.00007 0.01628 -0.04651 -0.02782 -2.49325 D46 1.82685 0.00006 0.01613 -0.03982 -0.02226 1.80459 D47 -1.67851 -0.00016 -0.02639 0.04316 0.02113 -1.65738 D48 0.44993 -0.00002 -0.02615 0.04844 0.02578 0.47571 D49 2.48919 -0.00013 -0.02511 0.04399 0.02235 2.51153 D50 0.43868 -0.00013 -0.03189 0.05588 0.02433 0.46300 D51 2.56712 0.00002 -0.03165 0.06116 0.02898 2.59610 D52 -1.67681 -0.00010 -0.03061 0.05672 0.02555 -1.65126 D53 2.55995 -0.00006 -0.03329 0.05492 0.02284 2.58279 D54 -1.59480 0.00008 -0.03305 0.06021 0.02749 -1.56730 D55 0.44446 -0.00003 -0.03201 0.05576 0.02406 0.46852 D56 -1.71017 -0.00031 0.00382 -0.01125 -0.00858 -1.71875 D57 0.41827 -0.00017 0.00406 -0.00597 -0.00392 0.41434 D58 2.45752 -0.00029 0.00510 -0.01041 -0.00735 2.45017 D59 0.62474 -0.00001 0.02876 -0.05163 -0.02354 0.60120 D60 -1.49539 0.00002 0.02954 -0.05289 -0.02359 -1.51898 D61 2.75390 -0.00002 0.02818 -0.05283 -0.02470 2.72920 D62 -1.47972 -0.00008 0.02156 -0.04306 -0.02208 -1.50180 D63 2.68334 -0.00005 0.02234 -0.04432 -0.02214 2.66121 D64 0.64944 -0.00009 0.02098 -0.04426 -0.02324 0.62620 D65 2.75350 -0.00007 0.02245 -0.04158 -0.01993 2.73357 D66 0.63338 -0.00003 0.02322 -0.04284 -0.01998 0.61339 D67 -1.40052 -0.00007 0.02187 -0.04278 -0.02109 -1.42161 D68 -1.07491 0.00004 0.00997 0.01521 0.02519 -1.04973 D69 0.96768 0.00008 0.01081 0.01076 0.02164 0.98932 D70 3.09528 0.00010 0.00823 0.01357 0.02131 3.11660 D71 -3.10907 -0.00021 0.01138 0.01535 0.02681 -3.08226 D72 -1.06647 -0.00017 0.01222 0.01089 0.02327 -1.04320 D73 1.06113 -0.00015 0.00964 0.01371 0.02294 1.08407 D74 1.05103 0.00021 0.01140 0.01176 0.02289 1.07392 D75 3.09363 0.00024 0.01224 0.00731 0.01935 3.11298 D76 -1.06196 0.00026 0.00966 0.01013 0.01902 -1.04294 D77 2.53389 0.00011 -0.03318 0.04440 0.01139 2.54529 D78 -1.62473 0.00008 -0.03635 0.04980 0.01343 -1.61131 D79 0.41318 0.00009 -0.03337 0.04346 0.00990 0.42308 D80 -1.70874 0.00020 -0.03440 0.04146 0.00716 -1.70158 D81 0.41582 0.00017 -0.03757 0.04686 0.00919 0.42501 D82 2.45373 0.00018 -0.03458 0.04053 0.00566 2.45939 D83 0.41029 -0.00008 -0.03449 0.04596 0.01179 0.42209 D84 2.53485 -0.00012 -0.03766 0.05136 0.01382 2.54868 D85 -1.71042 -0.00010 -0.03467 0.04503 0.01029 -1.70012 D86 0.59545 -0.00004 0.02514 -0.06207 -0.03641 0.55905 D87 -1.52768 -0.00004 0.02440 -0.06637 -0.04128 -1.56896 D88 2.72143 -0.00015 0.02566 -0.06803 -0.04166 2.67978 D89 -1.51200 -0.00005 0.02259 -0.06282 -0.04025 -1.55225 D90 2.64805 -0.00005 0.02185 -0.06712 -0.04512 2.60293 D91 0.61398 -0.00016 0.02311 -0.06878 -0.04550 0.56848 D92 2.72440 0.00000 0.02395 -0.06197 -0.03811 2.68630 D93 0.60127 0.00000 0.02322 -0.06627 -0.04298 0.55829 D94 -1.43280 -0.00011 0.02447 -0.06794 -0.04336 -1.47616 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.377865 0.001800 NO RMS Displacement 0.060014 0.001200 NO Predicted change in Energy=-8.261229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420678 -1.372538 0.726629 2 6 0 1.465731 -0.754804 1.698896 3 6 0 1.473931 0.580465 1.502979 4 6 0 2.433856 0.875387 0.392749 5 8 0 2.990474 -0.341236 -0.047051 6 1 0 0.911866 -1.358949 2.419186 7 1 0 -0.811029 1.524181 0.203758 8 8 0 2.804253 1.888557 -0.170234 9 8 0 2.783174 -2.507834 0.482302 10 6 0 -1.791605 1.503646 -0.337784 11 6 0 -1.598517 0.863525 -1.696750 12 1 0 -2.114945 2.570982 -0.467741 13 1 0 0.930250 1.376302 2.019930 14 1 0 -2.583340 0.857158 -2.235839 15 1 0 -0.887029 1.475477 -2.309955 16 6 0 -1.625133 -1.278699 -0.366476 17 1 0 -1.764230 -2.364237 -0.609756 18 1 0 -0.875299 -1.227726 0.469349 19 6 0 -2.939377 -0.699870 0.107526 20 1 0 -3.699632 -0.811205 -0.711089 21 1 0 -3.310606 -1.287857 0.987009 22 6 0 -2.824258 0.763090 0.490510 23 1 0 -2.558694 0.850712 1.576339 24 1 0 -3.826778 1.250717 0.360639 25 6 0 -1.079518 -0.557157 -1.582437 26 1 0 0.040668 -0.546028 -1.528138 27 1 0 -1.353102 -1.123246 -2.511468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496270 0.000000 3 C 2.305054 1.349591 0.000000 4 C 2.272624 2.302349 1.497012 0.000000 5 O 1.409551 2.354616 2.356275 1.408340 0.000000 6 H 2.267476 1.091134 2.217359 3.378633 3.382112 7 H 4.371305 3.551457 2.792780 3.314503 4.241947 8 O 3.403856 3.503234 2.506093 1.216822 2.240944 9 O 1.216550 2.507762 3.506207 3.402385 2.239940 10 C 5.210445 4.456332 3.860621 4.333925 5.133848 11 C 5.198719 4.851703 4.445034 4.541606 5.023127 12 H 6.127785 5.345691 4.552573 4.930221 5.892648 13 H 3.383803 2.220679 1.093701 2.271445 3.386277 14 H 6.227998 5.871587 5.524198 5.664103 6.106910 15 H 5.317233 5.155630 4.573144 4.323540 4.843161 16 C 4.191930 3.754153 4.068852 4.657457 4.720668 17 H 4.503648 4.284016 4.860104 5.396676 5.197728 18 H 3.309173 2.686236 3.139559 3.921665 3.999592 19 C 5.437459 4.684064 4.802482 5.606641 5.942697 20 H 6.311920 5.700192 5.796948 6.456217 6.739388 21 H 5.737820 4.858428 5.162233 6.166978 6.455152 22 C 5.667982 4.708312 4.419601 5.260222 5.943032 23 H 5.518967 4.334593 4.042336 5.130989 5.903339 24 H 6.785729 5.815814 5.463670 6.271957 7.012521 25 C 4.271768 4.157464 4.163421 4.277539 4.355326 26 H 3.381057 3.533857 3.537076 3.381949 3.307101 27 H 4.978839 5.080230 5.197167 5.173980 5.054854 6 7 8 9 10 6 H 0.000000 7 H 4.023547 0.000000 8 O 4.564265 3.652793 0.000000 9 O 2.928011 5.408606 4.444603 0.000000 10 C 4.806671 1.120365 4.614990 6.139471 0.000000 11 C 5.308705 2.160680 4.771303 5.942520 1.514539 12 H 5.739363 1.801916 4.975210 7.119587 1.122784 13 H 2.764298 2.520397 2.927645 4.569916 3.603266 14 H 6.228712 3.088307 5.861456 6.892817 2.155784 15 H 5.799549 2.515333 4.286561 6.093755 2.169910 16 C 3.768649 2.973898 5.448805 4.654499 2.787468 17 H 4.164923 4.085363 6.257033 4.678898 3.877529 18 H 2.648215 2.765441 4.864091 3.875985 2.991901 19 C 4.539849 3.079859 6.306059 6.013050 2.524117 20 H 5.600407 3.825572 7.062702 6.806578 3.022988 21 H 4.459311 3.843036 6.987153 6.235160 3.443099 22 C 4.709720 2.171308 5.777836 6.491710 1.516861 23 H 4.199736 2.322041 5.734879 6.404084 2.163011 24 H 5.788153 3.032183 6.682756 7.604799 2.166494 25 C 4.541087 2.755820 4.802031 4.794650 2.510605 26 H 4.123251 2.830303 3.925367 3.925798 2.995886 27 H 5.431113 3.830818 5.642334 5.290418 3.437695 11 12 13 14 15 11 C 0.000000 12 H 2.166235 0.000000 13 H 4.524524 4.109621 0.000000 14 H 1.122734 2.506543 5.543139 0.000000 15 H 1.121036 2.470154 4.696833 1.807010 0.000000 16 C 2.521797 3.882038 4.390210 2.995758 3.450710 17 H 3.409906 4.949703 5.307269 3.700334 4.289937 18 H 3.096508 4.104272 3.527785 3.818663 3.877110 19 C 2.738160 3.421856 4.789759 2.835923 3.845580 20 H 2.861980 3.742946 5.803401 2.520795 3.961821 21 H 3.842168 4.293780 5.113661 3.939131 4.937582 22 C 2.509310 2.165605 4.100181 2.738589 3.478931 23 H 3.411044 2.708229 3.556086 3.812263 4.276457 24 H 3.057436 2.315100 5.039676 2.905637 3.978029 25 C 1.516827 3.478492 4.555708 2.165341 2.167472 26 H 2.168455 3.935335 4.132251 3.058625 2.357614 27 H 2.161308 4.290052 5.656413 2.347649 2.647866 16 17 18 19 20 16 C 0.000000 17 H 1.121127 0.000000 18 H 1.124034 1.801756 0.000000 19 C 1.512269 2.159995 2.161011 0.000000 20 H 2.154265 2.483538 3.089302 1.122726 0.000000 21 H 2.161671 2.469723 2.490443 1.121174 1.806122 22 C 2.518180 3.480578 2.786080 1.516635 2.165300 23 H 3.029927 3.968134 2.894677 2.169479 3.048940 24 H 3.431309 4.273601 3.855610 2.157855 2.327293 25 C 1.515547 2.163441 2.168224 2.517026 2.772867 26 H 2.158972 2.721574 2.300796 3.402900 3.837673 27 H 2.167755 2.307725 3.020676 3.091059 2.974044 21 22 23 24 25 21 H 0.000000 22 C 2.165509 0.000000 23 H 2.342255 1.121261 0.000000 24 H 2.665170 1.122360 1.801656 0.000000 25 C 3.480479 3.014014 3.761373 3.819868 0.000000 26 H 4.255269 3.741194 4.283147 4.664002 1.121556 27 H 4.012264 3.838546 4.696821 4.472558 1.121786 26 27 26 H 0.000000 27 H 1.800754 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421234 1.043365 -0.046427 2 6 0 1.608452 0.723722 -1.261349 3 6 0 1.418619 -0.611931 -1.298637 4 6 0 2.100247 -1.205704 -0.105380 5 8 0 2.701137 -0.163190 0.626411 6 1 0 1.282592 1.502365 -1.952801 7 1 0 -1.172585 -1.383192 -0.598328 8 8 0 2.229507 -2.334005 0.331524 9 8 0 2.861758 2.063855 0.448076 10 6 0 -2.230639 -1.295690 -0.240439 11 6 0 -2.232474 -0.896803 1.220627 12 1 0 -2.698256 -2.310179 -0.353536 13 1 0 0.895678 -1.233606 -2.030918 14 1 0 -3.295872 -0.822166 1.572971 15 1 0 -1.733151 -1.690996 1.834351 16 6 0 -1.742006 1.396287 0.292922 17 1 0 -1.795431 2.443175 0.690536 18 1 0 -0.854527 1.356417 -0.395733 19 6 0 -2.997461 1.095645 -0.494735 20 1 0 -3.884503 1.198613 0.185755 21 1 0 -3.116300 1.854440 -1.311520 22 6 0 -2.985073 -0.296382 -1.096640 23 1 0 -2.524352 -0.263295 -2.118338 24 1 0 -4.044519 -0.642499 -1.228809 25 6 0 -1.535290 0.431741 1.443487 26 1 0 -0.435672 0.261495 1.584006 27 1 0 -1.915971 0.890653 2.393691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1473352 0.4488457 0.3951912 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.4226985618 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178105294254 A.U. after 14 cycles Convg = 0.4712D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169703 0.000006253 -0.000762788 2 6 -0.000314072 0.000499146 0.001750434 3 6 0.000115991 0.000402562 0.001796693 4 6 -0.000240065 0.001333631 -0.000486084 5 8 0.000211698 -0.000233270 -0.000417714 6 1 -0.000411368 0.000184113 -0.000722592 7 1 0.001331108 -0.000835384 0.000851153 8 8 0.000176421 -0.000137775 0.000158522 9 8 -0.000073053 -0.000207709 0.000310629 10 6 -0.001393356 0.000880060 -0.001665447 11 6 -0.000591421 -0.000377521 0.000338398 12 1 0.000441045 -0.000679841 -0.000172137 13 1 0.000387333 -0.001714540 -0.001661894 14 1 0.000274938 0.000072872 -0.000122218 15 1 0.000027324 0.000001150 0.000413954 16 6 0.000536375 -0.001031473 0.001095637 17 1 -0.000124109 -0.000568802 0.000103635 18 1 -0.000166575 0.000794681 0.000030838 19 6 -0.000583922 0.000294293 -0.000135104 20 1 0.000053282 0.000130509 0.000100219 21 1 -0.000210886 -0.000038352 0.000068750 22 6 0.000089259 -0.000311232 -0.000241980 23 1 0.000222945 -0.000026401 0.000035067 24 1 0.000106240 -0.000229294 0.000203521 25 6 -0.000179929 0.001225975 -0.000450087 26 1 0.000264262 0.000152721 -0.000310188 27 1 -0.000119167 0.000413628 -0.000109218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796693 RMS 0.000641636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002120503 RMS 0.000323490 Search for a local minimum. Step number 31 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -1.01D-04 DEPred=-8.26D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.5227D+00 1.2961D+00 Trust test= 1.23D+00 RLast= 4.32D-01 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00032 0.00162 0.00416 0.00507 0.00637 Eigenvalues --- 0.00929 0.00999 0.01217 0.01419 0.01846 Eigenvalues --- 0.01942 0.02276 0.03021 0.03376 0.03560 Eigenvalues --- 0.03770 0.04122 0.04241 0.04465 0.04662 Eigenvalues --- 0.04819 0.05132 0.05146 0.05259 0.05480 Eigenvalues --- 0.05789 0.06156 0.06921 0.07885 0.08246 Eigenvalues --- 0.08414 0.08492 0.08699 0.08988 0.09059 Eigenvalues --- 0.10278 0.11835 0.12206 0.12388 0.13964 Eigenvalues --- 0.15027 0.18310 0.19073 0.19817 0.20703 Eigenvalues --- 0.23243 0.24359 0.24682 0.25166 0.25605 Eigenvalues --- 0.27184 0.28047 0.29295 0.29993 0.30464 Eigenvalues --- 0.30680 0.30934 0.31015 0.31108 0.31189 Eigenvalues --- 0.31245 0.31457 0.31731 0.32112 0.33082 Eigenvalues --- 0.34326 0.37004 0.39877 0.43540 0.44655 Eigenvalues --- 0.49359 0.58054 0.78391 0.96947 0.98508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.98805971D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79069 1.55060 -9.14906 0.39296 7.41481 Iteration 1 RMS(Cart)= 0.05869536 RMS(Int)= 0.00212080 Iteration 2 RMS(Cart)= 0.00218203 RMS(Int)= 0.00143744 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00143743 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82754 0.00056 0.00022 0.00000 0.00028 2.82782 R2 2.66366 0.00039 -0.00129 0.00064 -0.00050 2.66317 R3 2.29895 0.00011 0.00007 0.00011 0.00018 2.29912 R4 2.55036 -0.00070 -0.00021 -0.00085 -0.00142 2.54893 R5 2.06195 -0.00037 -0.00089 0.00014 -0.00075 2.06120 R6 7.09432 -0.00005 0.02576 0.10998 0.13351 7.22783 R7 2.82894 0.00052 0.00106 -0.00065 0.00028 2.82922 R8 5.27759 -0.00066 -0.00310 0.08780 0.08880 5.36639 R9 7.29552 0.00049 0.01045 0.11580 0.12524 7.42076 R10 2.06680 -0.00212 -0.00383 -0.00269 -0.01047 2.05633 R11 2.66138 0.00053 0.00010 0.00073 0.00087 2.66224 R12 2.29946 -0.00013 -0.00025 0.00036 0.00011 2.29957 R13 2.11718 0.00098 0.00344 0.00181 0.00818 2.12536 R14 2.86206 -0.00099 -0.00130 0.00069 0.00008 2.86215 R15 2.12176 -0.00075 -0.00117 -0.00001 -0.00118 2.12058 R16 6.80919 0.00014 0.01884 0.11890 0.13814 6.94733 R17 2.86645 0.00014 0.00143 -0.00050 0.00116 2.86761 R18 2.12166 -0.00018 0.00035 0.00060 0.00095 2.12261 R19 2.11845 -0.00021 -0.00098 0.00000 -0.00097 2.11748 R20 2.86639 -0.00097 -0.00154 0.00125 -0.00033 2.86606 R21 2.11862 0.00054 0.00042 0.00027 0.00069 2.11931 R22 2.12412 -0.00005 -0.00032 0.00007 -0.00025 2.12387 R23 2.85777 0.00029 -0.00122 -0.00007 -0.00177 2.85600 R24 2.86397 0.00126 -0.00003 0.00092 0.00082 2.86479 R25 2.12164 -0.00012 0.00074 -0.00023 0.00050 2.12215 R26 2.11871 0.00014 0.00029 -0.00014 0.00015 2.11886 R27 2.86603 -0.00045 -0.00123 0.00140 0.00034 2.86636 R28 2.11888 0.00008 0.00002 -0.00020 -0.00018 2.11870 R29 2.12095 -0.00022 -0.00037 0.00036 -0.00001 2.12094 R30 2.11943 0.00025 -0.00152 -0.00011 -0.00162 2.11781 R31 2.11987 -0.00009 -0.00016 0.00050 0.00033 2.12020 A1 1.88872 0.00016 0.00115 -0.00069 0.00049 1.88920 A2 2.35456 -0.00047 -0.00131 -0.00082 -0.00214 2.35241 A3 2.03991 0.00031 0.00016 0.00150 0.00165 2.04156 A4 1.88626 -0.00024 -0.00045 -0.00030 -0.00099 1.88527 A5 2.12271 0.00019 0.00232 -0.00025 0.00220 2.12492 A6 2.27408 0.00005 -0.00187 0.00053 -0.00120 2.27288 A7 1.88228 0.00056 -0.00038 0.00162 0.00171 1.88399 A8 1.97892 -0.00022 -0.01368 -0.06396 -0.07496 1.90396 A9 2.27614 -0.00026 0.00159 -0.00020 0.00130 2.27744 A10 1.68409 0.00000 0.00577 0.05312 0.05900 1.74309 A11 2.12462 -0.00030 -0.00120 -0.00146 -0.00302 2.12160 A12 1.12330 -0.00021 0.00474 0.01267 0.01726 1.14056 A13 1.89109 -0.00033 0.00035 -0.00158 -0.00149 1.88959 A14 2.34949 0.00027 0.00088 0.00010 0.00111 2.35060 A15 2.04261 0.00006 -0.00124 0.00148 0.00038 2.04298 A16 1.87641 -0.00015 -0.00068 0.00091 0.00025 1.87666 A17 2.77836 0.00037 0.01596 0.04911 0.05737 2.83573 A18 1.90697 0.00027 0.00714 0.00272 0.01255 1.91952 A19 1.86562 0.00010 -0.00442 -0.00142 -0.00969 1.85593 A20 0.21599 -0.00024 -0.01188 -0.01471 -0.01918 0.19682 A21 1.91861 -0.00048 -0.00108 0.00114 0.00229 1.92090 A22 1.91202 -0.00029 -0.00088 0.00031 -0.00047 1.91155 A23 2.06675 0.00011 0.00885 0.01554 0.02285 2.08961 A24 1.95025 0.00025 -0.00190 -0.00184 -0.00587 1.94438 A25 1.90378 0.00007 -0.01728 -0.03685 -0.05182 1.85196 A26 1.90843 0.00015 0.00105 -0.00089 0.00102 1.90945 A27 1.71095 -0.00025 0.01123 0.02431 0.03478 1.74573 A28 1.89801 0.00016 -0.00312 -0.00042 -0.00337 1.89463 A29 1.91878 -0.00010 0.00015 -0.00062 -0.00114 1.91764 A30 1.95181 -0.00024 0.00362 0.00111 0.00554 1.95735 A31 1.87251 -0.00002 0.00110 -0.00054 0.00070 1.87321 A32 1.90817 0.00022 -0.00278 0.00011 -0.00360 1.90457 A33 1.91277 -0.00001 0.00090 0.00029 0.00161 1.91437 A34 1.66287 0.00059 -0.00326 0.00142 -0.00187 1.66100 A35 1.86297 0.00015 -0.00016 0.00070 0.00042 1.86339 A36 1.90794 -0.00008 -0.00026 0.00042 0.00036 1.90831 A37 1.90874 0.00035 0.00012 0.00049 0.00105 1.90979 A38 1.90637 -0.00004 0.00026 -0.00031 0.00019 1.90656 A39 1.91225 -0.00012 -0.00137 0.00103 -0.00035 1.91189 A40 1.96289 -0.00024 0.00134 -0.00217 -0.00157 1.96131 A41 1.89863 0.00033 -0.00222 -0.00013 -0.00260 1.89603 A42 1.91016 0.00016 0.00044 -0.00055 0.00011 1.91027 A43 1.96318 -0.00058 0.00296 -0.00044 0.00257 1.96575 A44 1.87102 -0.00012 0.00050 -0.00011 0.00039 1.87141 A45 1.90835 0.00008 -0.00187 0.00064 -0.00145 1.90689 A46 1.91020 0.00015 0.00006 0.00060 0.00086 1.91106 A47 1.96570 0.00032 0.00121 0.00034 0.00109 1.96679 A48 1.90648 -0.00014 -0.00078 -0.00062 -0.00154 1.90493 A49 1.91006 0.00001 -0.00007 -0.00098 -0.00065 1.90941 A50 1.91548 -0.00012 0.00178 0.00056 0.00310 1.91858 A51 1.89871 -0.00015 -0.00207 0.00073 -0.00181 1.89690 A52 1.86467 0.00006 -0.00013 -0.00005 -0.00025 1.86441 A53 1.96405 0.00024 -0.00046 0.00000 -0.00170 1.96236 A54 1.91357 -0.00035 0.00159 0.00056 0.00247 1.91604 A55 1.90370 -0.00022 -0.00068 -0.00036 -0.00064 1.90306 A56 1.90229 0.00007 0.00204 0.00025 0.00302 1.90531 A57 1.91390 0.00022 -0.00100 -0.00014 -0.00115 1.91275 A58 1.86365 0.00002 -0.00154 -0.00032 -0.00204 1.86161 D1 0.00115 0.00006 0.00495 -0.00156 0.00366 0.00481 D2 -3.12485 -0.00023 0.00366 -0.00066 0.00304 -3.12181 D3 -3.14059 0.00003 -0.00164 0.00211 0.00067 -3.13992 D4 0.01659 -0.00026 -0.00293 0.00302 0.00005 0.01664 D5 -0.00422 -0.00005 -0.00371 -0.00156 -0.00515 -0.00936 D6 3.13750 -0.00003 0.00152 -0.00448 -0.00277 3.13473 D7 0.00222 -0.00004 -0.00401 0.00385 -0.00070 0.00153 D8 1.84497 0.00016 -0.00324 0.03835 0.03495 1.87992 D9 -3.12113 -0.00034 -0.00610 0.00610 -0.00022 -3.12135 D10 3.12641 0.00029 -0.00255 0.00282 0.00004 3.12645 D11 -1.31403 0.00049 -0.00178 0.03732 0.03568 -1.27835 D12 0.00306 -0.00002 -0.00465 0.00508 0.00051 0.00357 D13 -0.00491 0.00001 0.00182 -0.00492 -0.00248 -0.00739 D14 3.13485 0.00001 0.00174 -0.00066 0.00197 3.13682 D15 -2.04951 0.00008 0.01433 0.04204 0.05404 -1.99547 D16 1.09025 0.00009 0.01426 0.04630 0.05849 1.14874 D17 3.12036 0.00028 0.00367 -0.00693 -0.00286 3.11750 D18 -0.02307 0.00028 0.00360 -0.00267 0.00159 -0.02148 D19 -0.10625 -0.00022 -0.02011 0.00339 -0.01548 -0.12173 D20 1.86002 0.00035 -0.01999 0.01321 -0.00908 1.85094 D21 -2.29077 0.00005 -0.02696 -0.01687 -0.04170 -2.33247 D22 -1.65764 0.00034 0.00911 0.06338 0.07239 -1.58524 D23 1.50437 -0.00001 0.00678 0.06587 0.07288 1.57725 D24 0.08351 -0.00004 -0.00612 -0.01343 -0.01652 0.06699 D25 0.00554 0.00003 0.00132 0.00385 0.00473 0.01027 D26 -3.13458 0.00002 0.00138 0.00044 0.00117 -3.13341 D27 -1.14658 -0.00016 0.00916 -0.02069 -0.01237 -1.15895 D28 3.06905 -0.00002 0.00883 -0.02172 -0.01300 3.05605 D29 1.28677 -0.00005 0.04991 0.13558 0.18988 1.47664 D30 0.99949 0.00001 0.01070 -0.02045 -0.00987 0.98962 D31 -3.13134 -0.00015 -0.00272 0.00034 0.00074 -3.13060 D32 -1.08599 -0.00014 -0.00313 -0.00091 -0.00102 -1.08701 D33 1.04293 -0.00038 0.00052 -0.00022 0.00400 1.04693 D34 -1.09297 -0.00005 -0.00442 0.00037 -0.00400 -1.09698 D35 0.95238 -0.00004 -0.00483 -0.00088 -0.00576 0.94661 D36 3.08130 -0.00028 -0.00118 -0.00019 -0.00074 3.08055 D37 2.99266 0.00004 0.01326 0.03905 0.05057 3.04323 D38 -1.24518 0.00005 0.01285 0.03780 0.04881 -1.19637 D39 0.88375 -0.00020 0.01650 0.03849 0.05383 0.93757 D40 1.02474 0.00011 -0.00495 -0.00175 -0.00689 1.01785 D41 3.07009 0.00012 -0.00536 -0.00300 -0.00865 3.06144 D42 -1.08417 -0.00013 -0.00172 -0.00232 -0.00363 -1.08780 D43 -1.06464 0.00006 0.02799 0.12906 0.16106 -0.90357 D44 -0.29173 -0.00010 -0.01757 -0.04163 -0.05968 -0.35141 D45 -2.49325 0.00015 -0.00773 -0.02087 -0.02996 -2.52321 D46 1.80459 0.00008 -0.00930 -0.01930 -0.02933 1.77526 D47 -1.65738 -0.00005 0.01558 0.02273 0.03460 -1.62278 D48 0.47571 -0.00008 0.01810 0.02323 0.03820 0.51390 D49 2.51153 -0.00008 0.01745 0.02226 0.03664 2.54818 D50 0.46300 0.00012 0.02259 0.02573 0.04815 0.51116 D51 2.59610 0.00009 0.02511 0.02624 0.05175 2.64784 D52 -1.65126 0.00010 0.02447 0.02527 0.05019 -1.60107 D53 2.58279 0.00002 0.02094 0.02431 0.04442 2.62721 D54 -1.56730 -0.00001 0.02346 0.02482 0.04801 -1.51929 D55 0.46852 0.00000 0.02281 0.02385 0.04646 0.51498 D56 -1.71875 0.00003 0.00728 -0.00581 0.00290 -1.71585 D57 0.41434 0.00000 0.00980 -0.00531 0.00649 0.42084 D58 2.45017 0.00000 0.00915 -0.00628 0.00494 2.45511 D59 0.60120 -0.00002 -0.01943 -0.02584 -0.04467 0.55653 D60 -1.51898 -0.00002 -0.02281 -0.02656 -0.04913 -1.56811 D61 2.72920 0.00027 -0.02147 -0.02628 -0.04770 2.68150 D62 -1.50180 -0.00022 -0.01599 -0.02610 -0.04157 -1.54337 D63 2.66121 -0.00022 -0.01938 -0.02682 -0.04602 2.61518 D64 0.62620 0.00007 -0.01804 -0.02654 -0.04460 0.58160 D65 2.73357 -0.00031 -0.01622 -0.02569 -0.04125 2.69233 D66 0.61339 -0.00032 -0.01961 -0.02640 -0.04570 0.56769 D67 -1.42161 -0.00003 -0.01827 -0.02612 -0.04428 -1.46589 D68 -1.04973 -0.00012 -0.00004 -0.00494 -0.00498 -1.05471 D69 0.98932 0.00001 -0.00048 -0.00545 -0.00593 0.98339 D70 3.11660 -0.00008 0.00191 -0.00537 -0.00302 3.11358 D71 -3.08226 -0.00023 0.00015 -0.00584 -0.00580 -3.08806 D72 -1.04320 -0.00009 -0.00028 -0.00635 -0.00675 -1.04995 D73 1.08407 -0.00019 0.00210 -0.00627 -0.00384 1.08023 D74 1.07392 0.00011 0.00083 -0.00548 -0.00444 1.06948 D75 3.11298 0.00024 0.00040 -0.00599 -0.00539 3.10759 D76 -1.04294 0.00015 0.00278 -0.00591 -0.00247 -1.04541 D77 2.54529 0.00013 0.01983 0.02887 0.04854 2.59383 D78 -1.61131 -0.00010 0.02295 0.02975 0.05268 -1.55862 D79 0.42308 0.00010 0.02171 0.02943 0.05130 0.47438 D80 -1.70158 0.00045 0.01891 0.03058 0.04945 -1.65213 D81 0.42501 0.00022 0.02204 0.03146 0.05360 0.47861 D82 2.45939 0.00041 0.02079 0.03114 0.05222 2.51161 D83 0.42209 0.00015 0.01917 0.02945 0.04839 0.47048 D84 2.54868 -0.00008 0.02229 0.03033 0.05253 2.60121 D85 -1.70012 0.00012 0.02105 0.03001 0.05115 -1.64897 D86 0.55905 0.00011 -0.02477 -0.02238 -0.04757 0.51147 D87 -1.56896 0.00015 -0.02584 -0.02222 -0.04856 -1.61752 D88 2.67978 0.00023 -0.02550 -0.02289 -0.04896 2.63082 D89 -1.55225 0.00001 -0.02262 -0.02236 -0.04496 -1.59721 D90 2.60293 0.00005 -0.02370 -0.02220 -0.04595 2.55698 D91 0.56848 0.00013 -0.02336 -0.02287 -0.04634 0.52214 D92 2.68630 0.00002 -0.02218 -0.02295 -0.04509 2.64121 D93 0.55829 0.00006 -0.02325 -0.02278 -0.04608 0.51222 D94 -1.47616 0.00014 -0.02291 -0.02345 -0.04647 -1.52263 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.332257 0.001800 NO RMS Displacement 0.060403 0.001200 NO Predicted change in Energy=-7.199624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446709 -1.363689 0.777136 2 6 0 1.482921 -0.712975 1.718920 3 6 0 1.546535 0.620428 1.525652 4 6 0 2.553238 0.882967 0.449034 5 8 0 3.082268 -0.353073 0.028265 6 1 0 0.882975 -1.295396 2.419321 7 1 0 -0.815138 1.481025 0.204224 8 8 0 2.980075 1.882688 -0.097925 9 8 0 2.773921 -2.512008 0.543642 10 6 0 -1.802464 1.483508 -0.334402 11 6 0 -1.642897 0.870941 -1.710359 12 1 0 -2.104086 2.559620 -0.435657 13 1 0 1.018824 1.432276 2.022161 14 1 0 -2.638191 0.896024 -2.230378 15 1 0 -0.931894 1.485358 -2.320714 16 6 0 -1.644764 -1.286293 -0.406638 17 1 0 -1.776734 -2.375487 -0.638970 18 1 0 -0.867170 -1.219228 0.402070 19 6 0 -2.949041 -0.722880 0.108680 20 1 0 -3.732298 -0.846188 -0.686567 21 1 0 -3.284961 -1.314291 1.000081 22 6 0 -2.843770 0.742958 0.484130 23 1 0 -2.594090 0.841616 1.572681 24 1 0 -3.846435 1.224997 0.335863 25 6 0 -1.152648 -0.562784 -1.644603 26 1 0 -0.032227 -0.581622 -1.660782 27 1 0 -1.496868 -1.109681 -2.561781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496420 0.000000 3 C 2.303761 1.348838 0.000000 4 C 2.272985 2.303307 1.497160 0.000000 5 O 1.409286 2.354943 2.355493 1.408798 0.000000 6 H 2.268634 1.090739 2.215702 3.378916 3.382604 7 H 4.365807 3.519804 2.839770 3.429805 4.310991 8 O 3.404288 3.504264 2.506859 1.216880 2.241649 9 O 1.216644 2.506886 3.504708 3.403455 2.240913 10 C 5.234265 4.453586 3.926895 4.466158 5.231172 11 C 5.282621 4.903008 4.550494 4.719181 5.181525 12 H 6.129678 5.312128 4.575393 5.028371 5.966344 13 H 3.377332 2.215727 1.088162 2.265149 3.379481 14 H 6.325161 5.930380 5.629889 5.842119 6.275775 15 H 5.397101 5.194482 4.656742 4.492274 5.001102 16 C 4.259984 3.824801 4.189715 4.802196 4.837857 17 H 4.567994 4.353039 4.970434 5.527200 5.305211 18 H 3.338165 2.741043 3.236162 4.015050 4.060544 19 C 5.474632 4.715429 4.901274 5.741922 6.043171 20 H 6.371056 5.744791 5.908548 6.617215 6.869676 21 H 5.736217 4.859116 5.230938 6.262281 6.512293 22 C 5.702016 4.729134 4.513818 5.398938 6.043758 23 H 5.559310 4.365795 4.146795 5.268708 6.002794 24 H 6.819068 5.837005 5.555648 6.409806 7.112794 25 C 4.411535 4.275754 4.328521 4.495231 4.558177 26 H 3.563734 3.706119 3.753768 3.644307 3.550379 27 H 5.173460 5.230767 5.381699 5.425773 5.315004 6 7 8 9 10 6 H 0.000000 7 H 3.936846 0.000000 8 O 4.564491 3.828351 0.000000 9 O 2.928138 5.379671 4.446061 0.000000 10 C 4.745196 1.124694 4.804992 6.138275 0.000000 11 C 5.303518 2.173250 4.999544 6.002761 1.514582 12 H 5.651069 1.798388 5.140136 7.104603 1.122160 13 H 2.759780 2.582767 2.923037 4.563307 3.676368 14 H 6.230621 3.097263 6.089810 6.971430 2.153672 15 H 5.787424 2.527640 4.516876 6.157640 2.168717 16 C 3.791516 2.952876 5.614880 4.682968 2.775227 17 H 4.194496 4.063044 6.407186 4.703794 3.871081 18 H 2.671725 2.707991 4.967210 3.866377 2.953294 19 C 4.511229 3.069180 6.479668 6.011861 2.525690 20 H 5.581135 3.836567 7.269747 6.827829 3.045614 21 H 4.402987 3.814079 7.118776 6.192973 3.436033 22 C 4.667814 2.176795 5.962797 6.492827 1.517474 23 H 4.168166 2.333707 5.911521 6.412586 2.162328 24 H 5.749826 3.044937 6.871825 7.605097 2.166541 25 C 4.603907 2.776549 5.044992 4.899575 2.515194 26 H 4.241970 2.888894 4.193961 4.057135 3.026184 27 H 5.523543 3.850623 5.921814 5.463498 3.432090 11 12 13 14 15 11 C 0.000000 12 H 2.165455 0.000000 13 H 4.618610 4.130900 0.000000 14 H 1.123237 2.504764 5.634307 0.000000 15 H 1.120521 2.466072 4.761164 1.807464 0.000000 16 C 2.520585 3.873352 4.514907 3.012546 3.442952 17 H 3.421269 4.950129 5.421792 3.738646 4.295130 18 H 3.071305 4.063426 3.634851 3.813212 3.838297 19 C 2.748669 3.432937 4.904086 2.861585 3.853201 20 H 2.891761 3.783326 5.924674 2.572105 3.993596 21 H 3.849428 4.296858 5.206807 3.967325 4.939903 22 C 2.504847 2.166425 4.214300 2.726581 3.474706 23 H 3.418183 2.687947 3.688368 3.803703 4.282035 24 H 3.027864 2.326422 5.153378 2.855463 3.952182 25 C 1.516653 3.480831 4.705392 2.162890 2.168120 26 H 2.169482 3.957389 4.327189 3.049414 2.348897 27 H 2.160812 4.284026 5.814015 2.331373 2.666746 16 17 18 19 20 16 C 0.000000 17 H 1.121490 0.000000 18 H 1.123903 1.802223 0.000000 19 C 1.511333 2.159721 2.160237 0.000000 20 H 2.151709 2.482992 3.087595 1.122992 0.000000 21 H 2.160993 2.467260 2.492462 1.121251 1.806657 22 C 2.519711 3.482042 2.786369 1.516815 2.164578 23 H 3.057273 3.988637 2.932518 2.171851 3.041118 24 H 3.421292 4.265846 3.854171 2.156653 2.312617 25 C 1.515981 2.164873 2.168244 2.515285 2.766359 26 H 2.160952 2.702843 2.314958 3.414492 3.835312 27 H 2.167419 2.319007 3.031985 3.064276 2.929677 21 22 23 24 25 21 H 0.000000 22 C 2.166363 0.000000 23 H 2.335189 1.121167 0.000000 24 H 2.684105 1.122356 1.801407 0.000000 25 C 3.479349 3.016017 3.794866 3.791423 0.000000 26 H 4.265827 3.776233 4.363947 4.668902 1.120697 27 H 3.990740 3.811036 4.701620 4.400856 1.121963 26 27 26 H 0.000000 27 H 1.798838 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412534 1.083362 -0.055012 2 6 0 1.606964 0.698385 -1.255897 3 6 0 1.497276 -0.645897 -1.271268 4 6 0 2.226571 -1.181880 -0.078650 5 8 0 2.775344 -0.094240 0.628881 6 1 0 1.226539 1.444215 -1.954986 7 1 0 -1.160987 -1.368735 -0.581744 8 8 0 2.429447 -2.294048 0.371595 9 8 0 2.795329 2.136685 0.418488 10 6 0 -2.234243 -1.318143 -0.249333 11 6 0 -2.305494 -0.926803 1.212082 12 1 0 -2.654810 -2.349994 -0.382189 13 1 0 1.007344 -1.306698 -1.983593 14 1 0 -3.384852 -0.894812 1.521315 15 1 0 -1.801384 -1.705958 1.840060 16 6 0 -1.823113 1.371604 0.296668 17 1 0 -1.892710 2.426216 0.671753 18 1 0 -0.904484 1.316975 -0.348541 19 6 0 -3.040306 1.057470 -0.542311 20 1 0 -3.956101 1.169917 0.097836 21 1 0 -3.123116 1.804419 -1.374425 22 6 0 -3.003941 -0.343850 -1.121712 23 1 0 -2.543778 -0.322883 -2.143880 24 1 0 -4.057969 -0.708415 -1.247410 25 6 0 -1.673569 0.427028 1.472938 26 1 0 -0.584849 0.298870 1.705802 27 1 0 -2.145862 0.882053 2.383263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1385620 0.4312972 0.3813655 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.6039252078 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178212839058 A.U. after 14 cycles Convg = 0.2997D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367518 -0.000400286 -0.000322918 2 6 -0.000230044 -0.000032639 0.001275802 3 6 0.001511020 -0.000698650 -0.000057771 4 6 0.000368298 0.000816595 -0.000325648 5 8 0.000095415 -0.000136118 -0.000713510 6 1 -0.000462935 -0.000116751 -0.000622355 7 1 -0.001032308 -0.001930907 -0.001137762 8 8 -0.000096431 -0.000513592 0.000239072 9 8 -0.000041545 0.000056438 0.000101978 10 6 0.000066389 0.000476251 -0.000095709 11 6 -0.000402333 0.000033496 0.000600444 12 1 -0.000140384 -0.000316265 -0.000338744 13 1 -0.001642613 0.001099605 0.000241175 14 1 0.000403266 0.000301821 -0.000106801 15 1 0.000229484 0.000033720 0.000170289 16 6 0.001654490 -0.001033007 0.000813137 17 1 0.000004847 -0.000286623 0.000003573 18 1 -0.000122789 0.000746227 0.000016390 19 6 -0.001151295 0.000459462 -0.000189459 20 1 -0.000039099 0.000096132 0.000240889 21 1 -0.000212678 0.000041509 0.000021383 22 6 0.000742377 0.000200611 -0.000089760 23 1 0.000220376 -0.000235567 0.000046720 24 1 0.000140264 -0.000001454 0.000202563 25 6 -0.000588268 0.000885844 0.000034708 26 1 0.000550354 0.000106349 0.000049957 27 1 -0.000191373 0.000347801 -0.000057643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930907 RMS 0.000586336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001348337 RMS 0.000291771 Search for a local minimum. Step number 32 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -1.08D-04 DEPred=-7.20D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 5.06D-01 DXNew= 2.5227D+00 1.5174D+00 Trust test= 1.49D+00 RLast= 5.06D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00046 0.00152 0.00386 0.00500 0.00552 Eigenvalues --- 0.00889 0.01011 0.01170 0.01386 0.01805 Eigenvalues --- 0.01866 0.02234 0.03026 0.03332 0.03538 Eigenvalues --- 0.03796 0.04121 0.04225 0.04461 0.04651 Eigenvalues --- 0.04825 0.05071 0.05164 0.05275 0.05483 Eigenvalues --- 0.05628 0.06222 0.06919 0.07917 0.08250 Eigenvalues --- 0.08387 0.08501 0.08709 0.09014 0.09074 Eigenvalues --- 0.10169 0.11972 0.12198 0.12581 0.13982 Eigenvalues --- 0.15562 0.18355 0.19181 0.19947 0.21800 Eigenvalues --- 0.23178 0.23966 0.24589 0.25202 0.25605 Eigenvalues --- 0.27392 0.28101 0.29150 0.29820 0.30193 Eigenvalues --- 0.30449 0.30972 0.31096 0.31152 0.31182 Eigenvalues --- 0.31371 0.31453 0.31723 0.32221 0.33099 Eigenvalues --- 0.33669 0.39482 0.39755 0.43546 0.45036 Eigenvalues --- 0.48996 0.58008 0.79171 0.97008 0.98495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.86114205D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34984 -0.80601 -0.84121 5.14242 -3.84503 Iteration 1 RMS(Cart)= 0.07523880 RMS(Int)= 0.00419458 Iteration 2 RMS(Cart)= 0.00190244 RMS(Int)= 0.00366799 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00366786 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00366786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82782 0.00067 0.00207 -0.00072 0.00114 2.82896 R2 2.66317 0.00028 0.00026 -0.00119 -0.00158 2.66158 R3 2.29912 -0.00008 0.00043 -0.00088 -0.00045 2.29868 R4 2.54893 0.00029 0.00012 0.00006 0.00093 2.54986 R5 2.06120 -0.00008 -0.00026 -0.00037 -0.00063 2.06057 R6 7.22783 -0.00095 -0.18299 0.01910 -0.15839 7.06944 R7 2.82922 0.00057 0.00101 -0.00104 0.00051 2.82973 R8 5.36639 0.00095 -0.13348 0.01984 -0.12452 5.24187 R9 7.42076 0.00040 -0.18553 0.02214 -0.16055 7.26021 R10 2.05633 0.00104 0.00440 -0.00049 0.01582 2.07214 R11 2.66224 0.00037 0.00147 -0.00061 0.00068 2.66292 R12 2.29957 -0.00056 -0.00056 -0.00003 -0.00059 2.29898 R13 2.12536 -0.00059 -0.00001 -0.00173 -0.00891 2.11645 R14 2.86215 -0.00135 0.00006 -0.00319 -0.00482 2.85733 R15 2.12058 -0.00023 -0.00121 -0.00165 -0.00286 2.11772 R16 6.94733 -0.00051 -0.22261 0.02208 -0.20203 6.74530 R17 2.86761 -0.00044 -0.00058 0.00106 -0.00010 2.86751 R18 2.12261 -0.00030 -0.00069 -0.00117 -0.00186 2.12075 R19 2.11748 0.00007 0.00113 -0.00016 0.00098 2.11846 R20 2.86606 -0.00082 0.00000 -0.00140 -0.00124 2.86482 R21 2.11931 0.00028 -0.00067 0.00016 -0.00052 2.11879 R22 2.12387 -0.00003 0.00020 -0.00029 -0.00008 2.12378 R23 2.85600 0.00079 0.00318 0.00026 0.00483 2.86084 R24 2.86479 0.00053 0.00159 0.00137 0.00309 2.86788 R25 2.12215 -0.00015 -0.00112 -0.00028 -0.00140 2.12075 R26 2.11886 0.00006 -0.00018 0.00009 -0.00009 2.11877 R27 2.86636 -0.00042 0.00093 -0.00264 -0.00203 2.86433 R28 2.11870 0.00007 0.00109 -0.00037 0.00072 2.11942 R29 2.12094 -0.00015 -0.00094 -0.00020 -0.00114 2.11981 R30 2.11781 0.00055 0.00418 -0.00023 0.00395 2.12176 R31 2.12020 -0.00006 -0.00068 -0.00032 -0.00100 2.11921 A1 1.88920 0.00013 -0.00034 0.00121 0.00075 1.88995 A2 2.35241 -0.00016 -0.00225 0.00043 -0.00175 2.35066 A3 2.04156 0.00003 0.00259 -0.00164 0.00101 2.04257 A4 1.88527 -0.00008 -0.00004 -0.00106 -0.00008 1.88519 A5 2.12492 -0.00009 -0.00122 0.00062 -0.00112 2.12379 A6 2.27288 0.00017 0.00138 0.00046 0.00132 2.27420 A7 1.88399 -0.00006 0.00039 0.00024 -0.00104 1.88295 A8 1.90396 0.00031 0.11300 -0.01104 0.09544 1.99940 A9 2.27744 -0.00008 -0.00215 -0.00092 -0.00378 2.27366 A10 1.74309 0.00005 -0.09280 0.01056 -0.08373 1.65936 A11 2.12160 0.00014 0.00196 0.00065 0.00496 2.12656 A12 1.14056 -0.00034 -0.03328 0.00235 -0.03044 1.11012 A13 1.88959 0.00013 -0.00045 0.00043 0.00098 1.89057 A14 2.35060 0.00004 0.00021 0.00070 0.00041 2.35101 A15 2.04298 -0.00018 0.00025 -0.00113 -0.00139 2.04160 A16 1.87666 -0.00013 0.00039 -0.00079 -0.00055 1.87611 A17 2.83573 0.00006 -0.08333 0.00878 -0.05565 2.78007 A18 1.91952 -0.00023 -0.01160 -0.00183 -0.02041 1.89911 A19 1.85593 0.00021 0.01101 -0.00088 0.01943 1.87536 A20 0.19682 0.00012 0.04177 -0.00083 0.02306 0.21987 A21 1.92090 -0.00019 -0.00859 0.00150 -0.01198 1.90892 A22 1.91155 -0.00031 -0.00063 -0.00124 -0.00204 1.90951 A23 2.08961 -0.00005 -0.03062 0.00161 -0.02458 2.06503 A24 1.94438 0.00065 0.00667 0.00191 0.01364 1.95802 A25 1.85196 0.00011 0.07129 -0.00813 0.05756 1.90952 A26 1.90945 -0.00015 0.00327 0.00041 0.00160 1.91105 A27 1.74573 -0.00028 -0.05367 0.00557 -0.04677 1.69896 A28 1.89463 0.00021 0.00655 -0.00059 0.00567 1.90030 A29 1.91764 0.00000 -0.00384 0.00023 -0.00193 1.91571 A30 1.95735 -0.00047 -0.00363 -0.00083 -0.00677 1.95058 A31 1.87321 -0.00011 -0.00166 0.00060 -0.00145 1.87176 A32 1.90457 0.00026 0.00477 0.00065 0.00779 1.91236 A33 1.91437 0.00012 -0.00205 0.00000 -0.00296 1.91142 A34 1.66100 0.00027 0.01373 0.00057 0.01437 1.67536 A35 1.86339 0.00018 0.00574 -0.00070 0.00528 1.86867 A36 1.90831 0.00004 0.00333 0.00035 0.00329 1.91160 A37 1.90979 0.00020 0.00424 0.00001 0.00328 1.91307 A38 1.90656 -0.00012 -0.00442 -0.00072 -0.00566 1.90090 A39 1.91189 -0.00019 -0.00296 -0.00007 -0.00298 1.90891 A40 1.96131 -0.00008 -0.00539 0.00104 -0.00284 1.95848 A41 1.89603 0.00051 0.00513 0.00035 0.00614 1.90217 A42 1.91027 0.00022 0.00197 0.00153 0.00307 1.91334 A43 1.96575 -0.00084 -0.01138 -0.00042 -0.01217 1.95358 A44 1.87141 -0.00020 -0.00002 0.00005 -0.00003 1.87138 A45 1.90689 0.00011 0.00359 -0.00095 0.00323 1.91012 A46 1.91106 0.00022 0.00124 -0.00054 0.00033 1.91139 A47 1.96679 0.00025 -0.00178 -0.00022 -0.00113 1.96566 A48 1.90493 0.00003 -0.00166 0.00127 0.00001 1.90494 A49 1.90941 -0.00014 0.00323 0.00117 0.00352 1.91293 A50 1.91858 -0.00014 -0.00390 -0.00121 -0.00688 1.91170 A51 1.89690 -0.00008 0.00351 -0.00093 0.00380 1.90070 A52 1.86441 0.00006 0.00074 -0.00007 0.00081 1.86522 A53 1.96236 0.00031 0.00122 0.00023 0.00418 1.96654 A54 1.91604 -0.00022 -0.00397 0.00024 -0.00445 1.91159 A55 1.90306 -0.00025 -0.00052 -0.00082 -0.00222 1.90084 A56 1.90531 -0.00012 -0.00250 0.00058 -0.00361 1.90169 A57 1.91275 0.00013 0.00319 -0.00030 0.00297 1.91572 A58 1.86161 0.00014 0.00263 0.00005 0.00310 1.86471 D1 0.00481 0.00003 -0.00783 0.00114 -0.00745 -0.00264 D2 -3.12181 -0.00029 -0.02509 -0.00018 -0.02536 3.13601 D3 -3.13992 0.00013 -0.00666 0.00073 -0.00646 3.13680 D4 0.01664 -0.00019 -0.02392 -0.00059 -0.02438 -0.00773 D5 -0.00936 0.00010 0.01076 0.00205 0.01248 0.00312 D6 3.13473 0.00002 0.00983 0.00238 0.01170 -3.13676 D7 0.00153 -0.00014 0.00173 -0.00366 -0.00047 0.00106 D8 1.87992 0.00004 -0.05959 0.00363 -0.05576 1.82416 D9 -3.12135 -0.00018 -0.02182 -0.00207 -0.02315 3.13869 D10 3.12645 0.00022 0.02101 -0.00219 0.01949 -3.13725 D11 -1.27835 0.00039 -0.04032 0.00510 -0.03580 -1.31415 D12 0.00357 0.00017 -0.00254 -0.00060 -0.00319 0.00038 D13 -0.00739 0.00020 0.00492 0.00504 0.00824 0.00085 D14 3.13682 0.00011 0.00707 0.00101 0.00567 -3.14070 D15 -1.99547 -0.00014 -0.07950 0.01258 -0.06046 -2.05593 D16 1.14874 -0.00024 -0.07734 0.00855 -0.06303 1.08571 D17 3.11750 0.00024 0.02614 0.00360 0.02850 -3.13718 D18 -0.02148 0.00014 0.02830 -0.00043 0.02594 0.00446 D19 -0.12173 0.00001 0.02008 0.00322 0.01993 -0.10180 D20 1.85094 0.00008 -0.00485 0.00453 0.00736 1.85831 D21 -2.33247 0.00023 0.06149 0.00055 0.05745 -2.27501 D22 -1.58524 -0.00018 -0.09966 0.01076 -0.08916 -1.67440 D23 1.57725 -0.00023 -0.12606 0.01255 -0.11450 1.46275 D24 0.06699 -0.00001 0.02778 -0.00209 0.01816 0.08515 D25 0.01027 -0.00018 -0.00975 -0.00424 -0.01276 -0.00249 D26 -3.13341 -0.00010 -0.01147 -0.00102 -0.01071 3.13907 D27 -1.15895 -0.00039 0.01000 -0.01523 -0.00351 -1.16247 D28 3.05605 -0.00002 0.01089 -0.01227 -0.00113 3.05492 D29 1.47664 0.00040 -0.19603 0.02512 -0.18414 1.29251 D30 0.98962 0.00015 0.00530 -0.01305 -0.00770 0.98192 D31 -3.13060 0.00011 0.01179 0.00191 0.00646 -3.12414 D32 -1.08701 0.00010 0.01142 0.00242 0.00690 -1.08011 D33 1.04693 -0.00007 0.00377 0.00202 -0.00280 1.04413 D34 -1.09698 0.00004 0.01802 -0.00094 0.01701 -1.07997 D35 0.94661 0.00003 0.01765 -0.00043 0.01745 0.96406 D36 3.08055 -0.00013 0.01000 -0.00083 0.00775 3.08830 D37 3.04323 0.00020 -0.05591 0.01027 -0.04189 3.00134 D38 -1.19637 0.00019 -0.05628 0.01078 -0.04145 -1.23782 D39 0.93757 0.00002 -0.06393 0.01037 -0.05115 0.88642 D40 1.01785 0.00007 0.02611 -0.00001 0.02662 1.04447 D41 3.06144 0.00006 0.02574 0.00050 0.02706 3.08850 D42 -1.08780 -0.00011 0.01809 0.00009 0.01736 -1.07044 D43 -0.90357 0.00060 -0.15728 0.02721 -0.14165 -1.04522 D44 -0.35141 -0.00025 0.07112 -0.01668 0.05619 -0.29523 D45 -2.52321 0.00011 0.03153 -0.00894 0.02611 -2.49710 D46 1.77526 0.00035 0.03321 -0.00897 0.02616 1.80142 D47 -1.62278 -0.00008 -0.05483 0.00733 -0.03824 -1.66103 D48 0.51390 -0.00006 -0.06216 0.00654 -0.04777 0.46613 D49 2.54818 -0.00005 -0.06037 0.00784 -0.04480 2.50337 D50 0.51116 -0.00006 -0.07092 0.00734 -0.06326 0.44790 D51 2.64784 -0.00004 -0.07825 0.00656 -0.07279 2.57505 D52 -1.60107 -0.00003 -0.07646 0.00785 -0.06982 -1.67089 D53 2.62721 -0.00013 -0.06507 0.00730 -0.05575 2.57146 D54 -1.51929 -0.00011 -0.07239 0.00651 -0.06528 -1.58457 D55 0.51498 -0.00009 -0.07060 0.00781 -0.06231 0.45267 D56 -1.71585 -0.00018 -0.00973 0.00090 -0.01243 -1.72828 D57 0.42084 -0.00016 -0.01705 0.00011 -0.02196 0.39887 D58 2.45511 -0.00014 -0.01527 0.00141 -0.01899 2.43612 D59 0.55653 0.00000 0.03843 -0.00701 0.02998 0.58651 D60 -1.56811 0.00010 0.04356 -0.00807 0.03491 -1.53320 D61 2.68150 0.00020 0.04293 -0.00780 0.03496 2.71646 D62 -1.54337 -0.00014 0.02937 -0.00617 0.02197 -1.52140 D63 2.61518 -0.00005 0.03450 -0.00724 0.02690 2.64208 D64 0.58160 0.00005 0.03386 -0.00697 0.02695 0.60855 D65 2.69233 -0.00023 0.02978 -0.00728 0.02090 2.71323 D66 0.56769 -0.00014 0.03491 -0.00834 0.02583 0.59353 D67 -1.46589 -0.00004 0.03428 -0.00808 0.02588 -1.44001 D68 -1.05471 -0.00008 -0.01916 -0.00061 -0.01978 -1.07449 D69 0.98339 0.00010 -0.01513 0.00050 -0.01458 0.96881 D70 3.11358 -0.00003 -0.01981 0.00062 -0.02019 3.09339 D71 -3.08806 -0.00024 -0.02543 0.00045 -0.02476 -3.11281 D72 -1.04995 -0.00007 -0.02140 0.00156 -0.01956 -1.06951 D73 1.08023 -0.00020 -0.02608 0.00167 -0.02517 1.05506 D74 1.06948 0.00014 -0.01504 0.00034 -0.01520 1.05428 D75 3.10759 0.00032 -0.01101 0.00145 -0.01000 3.09758 D76 -1.04541 0.00019 -0.01569 0.00157 -0.01561 -1.06102 D77 2.59383 0.00012 -0.03474 0.00706 -0.02733 2.56650 D78 -1.55862 -0.00004 -0.04069 0.00793 -0.03275 -1.59137 D79 0.47438 0.00014 -0.03716 0.00815 -0.02941 0.44497 D80 -1.65213 0.00033 -0.02708 0.00618 -0.02078 -1.67291 D81 0.47861 0.00018 -0.03303 0.00705 -0.02620 0.45240 D82 2.51161 0.00035 -0.02950 0.00727 -0.02286 2.48875 D83 0.47048 -0.00001 -0.03834 0.00591 -0.03191 0.43857 D84 2.60121 -0.00016 -0.04430 0.00678 -0.03733 2.56388 D85 -1.64897 0.00001 -0.04076 0.00701 -0.03399 -1.68296 D86 0.51147 0.00027 0.07341 -0.00766 0.06675 0.57822 D87 -1.61752 0.00016 0.07949 -0.00827 0.07242 -1.54510 D88 2.63082 0.00020 0.07878 -0.00698 0.07313 2.70395 D89 -1.59721 0.00010 0.07194 -0.00717 0.06473 -1.53248 D90 2.55698 -0.00002 0.07801 -0.00778 0.07040 2.62738 D91 0.52214 0.00003 0.07730 -0.00648 0.07111 0.59324 D92 2.64121 0.00015 0.06917 -0.00637 0.06270 2.70391 D93 0.51222 0.00003 0.07525 -0.00698 0.06837 0.58059 D94 -1.52263 0.00008 0.07454 -0.00569 0.06908 -1.45355 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.447769 0.001800 NO RMS Displacement 0.075146 0.001200 NO Predicted change in Energy=-1.123264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401686 -1.379274 0.730855 2 6 0 1.462328 -0.756786 1.716346 3 6 0 1.454448 0.575271 1.501287 4 6 0 2.388210 0.863454 0.366682 5 8 0 2.940984 -0.355996 -0.072754 6 1 0 0.917266 -1.356688 2.445733 7 1 0 -0.807659 1.520118 0.203391 8 8 0 2.743126 1.871498 -0.214624 9 8 0 2.770368 -2.515354 0.500547 10 6 0 -1.788240 1.504929 -0.337516 11 6 0 -1.586092 0.871912 -1.695703 12 1 0 -2.116824 2.568404 -0.467541 13 1 0 0.898030 1.371988 2.009248 14 1 0 -2.564200 0.872751 -2.245935 15 1 0 -0.866149 1.486033 -2.296756 16 6 0 -1.606039 -1.271310 -0.361001 17 1 0 -1.727464 -2.361692 -0.592193 18 1 0 -0.860955 -1.192736 0.476694 19 6 0 -2.929476 -0.702297 0.104406 20 1 0 -3.682659 -0.807682 -0.720854 21 1 0 -3.308277 -1.295332 0.977285 22 6 0 -2.811695 0.757069 0.496635 23 1 0 -2.529744 0.832735 1.579525 24 1 0 -3.815760 1.245053 0.386819 25 6 0 -1.068457 -0.548456 -1.582333 26 1 0 0.053255 -0.536406 -1.534748 27 1 0 -1.348218 -1.112391 -2.510412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497022 0.000000 3 C 2.304576 1.349329 0.000000 4 C 2.272142 2.303047 1.497427 0.000000 5 O 1.408449 2.355405 2.356831 1.409156 0.000000 6 H 2.268219 1.090405 2.216531 3.378633 3.382247 7 H 4.357130 3.553332 2.773877 3.266718 4.200998 8 O 3.402650 3.503850 2.507039 1.216567 2.240760 9 O 1.216407 2.506331 3.505010 3.402985 2.240672 10 C 5.197645 4.460930 3.841937 4.283703 5.089077 11 C 5.182508 4.856706 4.421948 4.477564 4.963481 12 H 6.118598 5.351316 4.539036 4.888570 5.855715 13 H 3.385957 2.221689 1.096532 2.275360 3.390328 14 H 6.212320 5.879455 5.502699 5.599305 6.044799 15 H 5.296711 5.153351 4.543103 4.251159 4.778443 16 C 4.155197 3.740987 4.030454 4.587021 4.647183 17 H 4.445838 4.252041 4.809675 5.315992 5.107548 18 H 3.277837 2.669163 3.088159 3.846698 3.931510 19 C 5.410363 4.678597 4.775170 5.549608 5.883334 20 H 6.281197 5.693280 5.765444 6.389905 6.670586 21 H 5.715895 4.857460 5.143665 6.122349 6.406107 22 C 5.638986 4.695394 4.386611 5.202616 5.886972 23 H 5.471035 4.299063 3.993269 5.065393 5.837121 24 H 6.757372 5.799415 5.428235 6.215727 6.959034 25 C 4.252410 4.162879 4.139629 4.211971 4.288530 26 H 3.370239 3.550164 3.523731 3.320701 3.241752 27 H 4.963750 5.088330 5.176569 5.112975 4.991148 6 7 8 9 10 6 H 0.000000 7 H 4.034784 0.000000 8 O 4.564258 3.592531 0.000000 9 O 2.925789 5.401445 4.444849 0.000000 10 C 4.822353 1.119978 4.547829 6.135628 0.000000 11 C 5.327752 2.152368 4.683471 5.939345 1.512033 12 H 5.753192 1.806369 4.916174 7.118036 1.120649 13 H 2.763433 2.488461 2.932490 4.570914 3.569457 14 H 6.253219 3.082810 5.769873 6.890576 2.154953 15 H 5.809719 2.501063 4.184582 6.087713 2.165463 16 C 3.775197 2.957706 5.367859 4.630642 2.782311 17 H 4.151339 4.067856 6.168358 4.631218 3.875476 18 H 2.658206 2.727107 4.780884 3.864763 2.966511 19 C 4.550546 3.074254 6.237357 5.994358 2.523799 20 H 5.611416 3.812940 6.980329 6.785980 3.013958 21 H 4.473848 3.844316 6.933177 6.218172 3.446836 22 C 4.708726 2.164347 5.709981 6.470564 1.517420 23 H 4.174418 2.309073 5.665789 6.361217 2.162573 24 H 5.780114 3.026215 6.616128 7.584898 2.168648 25 C 4.563075 2.745146 4.717518 4.789954 2.506800 26 H 4.154950 2.826941 3.843974 3.929550 2.998586 27 H 5.454857 3.819297 5.559976 5.291212 3.430081 11 12 13 14 15 11 C 0.000000 12 H 2.160589 0.000000 13 H 4.488608 4.081084 0.000000 14 H 1.122253 2.497612 5.508435 0.000000 15 H 1.121039 2.466119 4.654783 1.806121 0.000000 16 C 2.524921 3.875004 4.344591 3.011320 3.449279 17 H 3.419637 4.947018 5.253673 3.727816 4.295624 18 H 3.083488 4.076145 3.467067 3.818375 3.855886 19 C 2.742846 3.418334 4.751935 2.852771 3.848595 20 H 2.857789 3.730142 5.760828 2.529956 3.959460 21 H 3.848081 4.293663 5.086508 3.955172 4.941591 22 C 2.514286 2.166429 4.053170 2.756143 3.481317 23 H 3.408685 2.715425 3.496440 3.825824 4.268478 24 H 3.073687 2.316802 4.986803 2.938776 3.994978 25 C 1.515996 3.472269 4.522680 2.167359 2.165750 26 H 2.167193 3.935482 4.112849 3.056564 2.348663 27 H 2.158191 4.279290 5.625397 2.342936 2.651385 16 17 18 19 20 16 C 0.000000 17 H 1.121217 0.000000 18 H 1.123858 1.805497 0.000000 19 C 1.513891 2.164181 2.158219 0.000000 20 H 2.157962 2.500858 3.089402 1.122250 0.000000 21 H 2.165456 2.469687 2.500101 1.121204 1.806002 22 C 2.510671 3.476748 2.758174 1.515739 2.165480 23 H 3.007637 3.945171 2.846686 2.166122 3.051545 24 H 3.431353 4.281128 3.831679 2.158107 2.336317 25 C 1.517618 2.168524 2.167429 2.516376 2.764669 26 H 2.161255 2.718647 2.304875 3.407497 3.833154 27 H 2.170644 2.320377 3.027654 3.083153 2.957192 21 22 23 24 25 21 H 0.000000 22 C 2.165634 0.000000 23 H 2.344670 1.121549 0.000000 24 H 2.657019 1.121755 1.801774 0.000000 25 C 3.482279 3.010877 3.747052 3.826475 0.000000 26 H 4.264526 3.742664 4.271432 4.672825 1.122786 27 H 4.004914 3.831315 4.680502 4.476634 1.121436 26 27 26 H 0.000000 27 H 1.802166 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.424239 1.026748 -0.035629 2 6 0 1.624469 0.735433 -1.267123 3 6 0 1.402664 -0.594655 -1.315670 4 6 0 2.050182 -1.212973 -0.115382 5 8 0 2.658509 -0.188395 0.636882 6 1 0 1.315381 1.527393 -1.949945 7 1 0 -1.172972 -1.359800 -0.626430 8 8 0 2.150873 -2.346853 0.313817 9 8 0 2.883955 2.034441 0.467227 10 6 0 -2.230383 -1.274630 -0.267295 11 6 0 -2.219027 -0.914572 1.201198 12 1 0 -2.712543 -2.277361 -0.401110 13 1 0 0.858811 -1.196081 -2.053839 14 1 0 -3.277935 -0.846931 1.566698 15 1 0 -1.716581 -1.727688 1.786963 16 6 0 -1.699636 1.393130 0.318039 17 1 0 -1.722367 2.435791 0.729703 18 1 0 -0.820999 1.333260 -0.380152 19 6 0 -2.967996 1.130802 -0.465742 20 1 0 -3.848602 1.220115 0.224186 21 1 0 -3.088177 1.912649 -1.260332 22 6 0 -2.964787 -0.243834 -1.104357 23 1 0 -2.487764 -0.185413 -2.117723 24 1 0 -4.025268 -0.573635 -1.262296 25 6 0 -1.510329 0.401974 1.451590 26 1 0 -0.412249 0.215935 1.593920 27 1 0 -1.891800 0.843690 2.409183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1478818 0.4555181 0.4010845 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 473.4883264614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178142301125 A.U. after 14 cycles Convg = 0.4877D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116082 -0.000193086 0.000513702 2 6 -0.000592057 0.000652207 0.000211322 3 6 -0.001607513 0.001975671 0.001651970 4 6 -0.000185356 0.000758313 0.000233361 5 8 0.000267928 0.000312432 -0.000325514 6 1 -0.000060176 -0.000065860 0.000026323 7 1 0.001927186 0.000314899 0.001230910 8 8 0.000086398 0.000162700 -0.000033860 9 8 0.000154956 -0.000585076 -0.000149721 10 6 -0.001441582 0.000031919 0.000168722 11 6 -0.000820359 -0.000785208 -0.000469472 12 1 0.000282208 0.000539667 0.000284848 13 1 0.002120850 -0.002873449 -0.002133641 14 1 0.000035340 -0.000237869 -0.000181477 15 1 0.000071451 0.000109122 0.000032751 16 6 -0.000179898 0.000295018 0.000125266 17 1 0.000041537 0.000070203 0.000016967 18 1 0.000083676 0.000121509 0.000040957 19 6 0.000460850 -0.000361714 -0.000752369 20 1 0.000104535 -0.000008112 -0.000066656 21 1 0.000000941 -0.000051177 -0.000080492 22 6 -0.000330700 0.000211937 -0.000174996 23 1 0.000103116 0.000246826 0.000045795 24 1 -0.000066565 -0.000070695 0.000047168 25 6 0.000165117 -0.000359870 -0.000015678 26 1 -0.000432682 -0.000118899 -0.000246060 27 1 -0.000073117 -0.000091409 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873449 RMS 0.000705703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003437264 RMS 0.000370324 Search for a local minimum. Step number 33 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 DE= 7.05D-05 DEPred=-1.12D-04 R=-6.28D-01 Trust test=-6.28D-01 RLast= 5.81D-01 DXMaxT set to 7.59D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00032 0.00147 0.00355 0.00507 0.00554 Eigenvalues --- 0.00898 0.00977 0.01090 0.01425 0.01818 Eigenvalues --- 0.01870 0.02316 0.03023 0.03356 0.03527 Eigenvalues --- 0.03786 0.04114 0.04243 0.04472 0.04633 Eigenvalues --- 0.04883 0.05038 0.05171 0.05249 0.05498 Eigenvalues --- 0.05633 0.06136 0.06564 0.07889 0.08200 Eigenvalues --- 0.08393 0.08486 0.08699 0.08958 0.09036 Eigenvalues --- 0.10269 0.11773 0.12181 0.12358 0.14227 Eigenvalues --- 0.15018 0.18379 0.19077 0.20028 0.21131 Eigenvalues --- 0.23257 0.24256 0.24651 0.25185 0.25667 Eigenvalues --- 0.27237 0.28105 0.29638 0.29988 0.30464 Eigenvalues --- 0.30768 0.30990 0.31106 0.31151 0.31192 Eigenvalues --- 0.31359 0.31454 0.31957 0.32877 0.33419 Eigenvalues --- 0.34540 0.39692 0.40518 0.44167 0.46017 Eigenvalues --- 0.48999 0.57950 0.78140 0.96998 0.98509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.16419604D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13513 1.27352 -1.10757 -0.59430 0.29322 Iteration 1 RMS(Cart)= 0.10220471 RMS(Int)= 0.01173442 Iteration 2 RMS(Cart)= 0.00947843 RMS(Int)= 0.00100555 Iteration 3 RMS(Cart)= 0.00012703 RMS(Int)= 0.00099086 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00099086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82896 0.00024 0.00023 0.00120 0.00150 2.83046 R2 2.66158 0.00078 -0.00069 0.00032 -0.00017 2.66141 R3 2.29868 0.00062 0.00010 0.00019 0.00029 2.29896 R4 2.54986 -0.00039 -0.00078 0.00096 -0.00012 2.54975 R5 2.06057 0.00008 -0.00141 0.00083 -0.00058 2.05999 R6 7.06944 0.00064 0.20391 0.02749 0.23022 7.29966 R7 2.82973 -0.00012 0.00080 -0.00043 0.00020 2.82993 R8 5.24187 -0.00129 0.14849 0.02656 0.17809 5.41996 R9 7.26021 0.00008 0.19731 0.03814 0.23383 7.49404 R10 2.07214 -0.00344 -0.00637 -0.00035 -0.00828 2.06387 R11 2.66292 0.00028 0.00083 0.00017 0.00106 2.66398 R12 2.29898 0.00018 0.00009 -0.00045 -0.00036 2.29862 R13 2.11645 0.00118 0.00796 -0.00219 0.00825 2.12470 R14 2.85733 0.00112 0.00070 0.00145 0.00262 2.85995 R15 2.11772 0.00040 -0.00095 0.00180 0.00086 2.11858 R16 6.74530 0.00042 0.21093 0.03265 0.24384 6.98914 R17 2.86751 -0.00029 0.00027 -0.00185 -0.00123 2.86628 R18 2.12075 0.00006 0.00167 -0.00077 0.00091 2.12166 R19 2.11846 0.00009 -0.00095 0.00087 -0.00008 2.11838 R20 2.86482 0.00013 -0.00025 0.00161 0.00112 2.86594 R21 2.11879 -0.00008 0.00075 -0.00082 -0.00007 2.11872 R22 2.12378 0.00009 -0.00053 0.00009 -0.00044 2.12335 R23 2.86084 -0.00036 -0.00159 0.00119 -0.00063 2.86021 R24 2.86788 -0.00049 0.00021 -0.00327 -0.00340 2.86448 R25 2.12075 -0.00002 0.00098 -0.00066 0.00032 2.12106 R26 2.11877 -0.00004 0.00005 -0.00024 -0.00018 2.11859 R27 2.86433 0.00044 0.00056 0.00152 0.00235 2.86668 R28 2.11942 0.00009 -0.00012 0.00018 0.00006 2.11948 R29 2.11981 0.00002 0.00018 -0.00023 -0.00005 2.11976 R30 2.12176 -0.00044 -0.00148 -0.00084 -0.00232 2.11944 R31 2.11921 0.00006 0.00042 -0.00017 0.00026 2.11946 A1 1.88995 -0.00020 0.00026 -0.00014 0.00018 1.89013 A2 2.35066 0.00010 -0.00228 0.00042 -0.00189 2.34877 A3 2.04257 0.00010 0.00202 -0.00028 0.00171 2.04428 A4 1.88519 -0.00010 -0.00041 -0.00020 -0.00092 1.88427 A5 2.12379 0.00003 0.00179 -0.00123 0.00071 2.12450 A6 2.27420 0.00007 -0.00138 0.00144 0.00021 2.27441 A7 1.88295 0.00056 0.00087 -0.00016 0.00124 1.88419 A8 1.99940 -0.00053 -0.11492 -0.02227 -0.13550 1.86390 A9 2.27366 -0.00013 0.00049 0.00286 0.00259 2.27625 A10 1.65936 0.00015 0.09462 0.01900 0.11383 1.77319 A11 2.12656 -0.00044 -0.00139 -0.00270 -0.00382 2.12274 A12 1.11012 0.00002 0.02473 0.00291 0.02723 1.13735 A13 1.89057 -0.00029 -0.00118 0.00061 -0.00087 1.88970 A14 2.35101 0.00013 0.00079 -0.00013 0.00081 2.35182 A15 2.04160 0.00017 0.00039 -0.00048 0.00006 2.04166 A16 1.87611 0.00003 0.00040 -0.00011 0.00037 1.87647 A17 2.78007 0.00042 0.08212 0.02560 0.10371 2.88378 A18 1.89911 0.00045 0.01199 -0.00154 0.01347 1.91258 A19 1.87536 -0.00011 -0.01094 0.00166 -0.01117 1.86419 A20 0.21987 -0.00038 -0.02367 -0.00624 -0.02252 0.19735 A21 1.90892 -0.00023 0.00507 -0.00314 0.00136 1.91028 A22 1.90951 0.00018 -0.00097 0.00255 0.00165 1.91116 A23 2.06503 0.00007 0.03127 0.00631 0.03490 2.09992 A24 1.95802 -0.00047 -0.00546 0.00073 -0.00580 1.95222 A25 1.90952 -0.00009 -0.07173 -0.01784 -0.08823 1.82130 A26 1.91105 0.00020 0.00004 -0.00023 0.00026 1.91131 A27 1.69896 0.00011 0.04751 0.00826 0.05663 1.75559 A28 1.90030 0.00005 -0.00374 0.00080 -0.00278 1.89752 A29 1.91571 -0.00002 -0.00190 0.00012 -0.00207 1.91364 A30 1.95058 0.00015 0.00731 -0.00011 0.00744 1.95802 A31 1.87176 0.00003 0.00000 -0.00078 -0.00075 1.87100 A32 1.91236 -0.00001 -0.00370 0.00075 -0.00343 1.90893 A33 1.91142 -0.00020 0.00164 -0.00079 0.00120 1.91261 A34 1.67536 0.00052 -0.00153 0.00364 0.00146 1.67682 A35 1.86867 -0.00001 0.00121 0.00028 0.00137 1.87004 A36 1.91160 0.00002 0.00065 0.00206 0.00288 1.91447 A37 1.91307 -0.00009 0.00048 -0.00125 -0.00039 1.91268 A38 1.90090 0.00015 -0.00055 0.00257 0.00227 1.90317 A39 1.90891 0.00018 -0.00150 0.00151 0.00006 1.90897 A40 1.95848 -0.00024 -0.00022 -0.00490 -0.00585 1.95263 A41 1.90217 -0.00018 -0.00229 0.00079 -0.00171 1.90046 A42 1.91334 -0.00014 -0.00082 0.00086 0.00005 1.91338 A43 1.95358 0.00037 0.00376 -0.00400 0.00012 1.95370 A44 1.87138 0.00007 0.00001 -0.00017 -0.00010 1.87129 A45 1.91012 0.00009 -0.00132 0.00168 0.00008 1.91021 A46 1.91139 -0.00022 0.00047 0.00100 0.00153 1.91292 A47 1.96566 -0.00014 0.00315 -0.00350 -0.00003 1.96563 A48 1.90494 -0.00013 -0.00183 -0.00044 -0.00246 1.90248 A49 1.91293 0.00013 -0.00276 0.00075 -0.00199 1.91093 A50 1.91170 0.00008 0.00346 0.00022 0.00388 1.91558 A51 1.90070 0.00010 -0.00194 0.00283 0.00049 1.90119 A52 1.86522 -0.00004 -0.00026 0.00034 0.00012 1.86535 A53 1.96654 -0.00002 -0.00025 -0.00142 -0.00289 1.96365 A54 1.91159 -0.00003 0.00260 0.00184 0.00475 1.91634 A55 1.90084 0.00010 -0.00069 0.00114 0.00087 1.90170 A56 1.90169 -0.00002 0.00268 -0.00191 0.00138 1.90307 A57 1.91572 0.00002 -0.00242 -0.00058 -0.00287 1.91285 A58 1.86471 -0.00006 -0.00203 0.00107 -0.00115 1.86356 D1 -0.00264 -0.00007 0.00275 -0.00103 0.00188 -0.00076 D2 3.13601 0.00002 0.00115 0.00206 0.00316 3.13917 D3 3.13680 -0.00003 0.00041 0.00004 0.00059 3.13740 D4 -0.00773 0.00007 -0.00119 0.00312 0.00187 -0.00587 D5 0.00312 -0.00001 -0.00501 -0.00029 -0.00522 -0.00210 D6 -3.13676 -0.00004 -0.00314 -0.00114 -0.00418 -3.14094 D7 0.00106 0.00012 0.00056 0.00183 0.00207 0.00313 D8 1.82416 0.00037 0.05975 0.01427 0.07394 1.89810 D9 3.13869 -0.00003 0.00348 0.00203 0.00529 -3.13920 D10 -3.13725 0.00001 0.00239 -0.00160 0.00064 -3.13660 D11 -1.31415 0.00026 0.06158 0.01084 0.07251 -1.24163 D12 0.00038 -0.00014 0.00531 -0.00140 0.00387 0.00425 D13 0.00085 -0.00013 -0.00368 -0.00207 -0.00537 -0.00452 D14 -3.14070 -0.00011 0.00312 -0.00627 -0.00258 3.13991 D15 -2.05593 0.00024 0.08174 0.01432 0.09455 -1.96138 D16 1.08571 0.00025 0.08855 0.01011 0.09734 1.18304 D17 -3.13718 0.00001 -0.00625 -0.00226 -0.00827 3.13773 D18 0.00446 0.00002 0.00056 -0.00646 -0.00548 -0.00102 D19 -0.10180 -0.00010 -0.00581 0.00567 0.00188 -0.09993 D20 1.85831 0.00046 0.00625 0.00925 0.01391 1.87222 D21 -2.27501 -0.00012 -0.04371 -0.00462 -0.04750 -2.32251 D22 -1.67440 0.00060 0.11423 0.02234 0.13654 -1.53786 D23 1.46275 0.00043 0.11744 0.02257 0.14016 1.60291 D24 0.08515 -0.00006 -0.02283 -0.00658 -0.02817 0.05697 D25 -0.00249 0.00008 0.00534 0.00138 0.00645 0.00396 D26 3.13907 0.00007 -0.00010 0.00474 0.00422 -3.13990 D27 -1.16247 0.00028 -0.03457 -0.01180 -0.04637 -1.20884 D28 3.05492 -0.00011 -0.03357 -0.01492 -0.04930 3.00561 D29 1.29251 -0.00041 0.26024 0.07153 0.33371 1.62621 D30 0.98192 -0.00015 -0.03006 -0.01386 -0.04399 0.93793 D31 -3.12414 -0.00030 0.00888 -0.00300 0.00638 -3.11776 D32 -1.08011 -0.00025 0.00563 -0.00341 0.00270 -1.07741 D33 1.04413 -0.00042 0.01139 -0.00440 0.00778 1.05192 D34 -1.07997 -0.00008 0.00202 -0.00045 0.00159 -1.07838 D35 0.96406 -0.00002 -0.00123 -0.00085 -0.00208 0.96197 D36 3.08830 -0.00020 0.00452 -0.00185 0.00300 3.09130 D37 3.00134 -0.00017 0.07814 0.01707 0.09549 3.09683 D38 -1.23782 -0.00012 0.07490 0.01666 0.09182 -1.14600 D39 0.88642 -0.00029 0.08065 0.01567 0.09690 0.98332 D40 1.04447 -0.00001 -0.00216 0.00152 -0.00079 1.04369 D41 3.08850 0.00004 -0.00541 0.00111 -0.00446 3.08404 D42 -1.07044 -0.00014 0.00035 0.00012 0.00062 -1.06982 D43 -1.04522 -0.00041 0.23413 0.07180 0.30789 -0.73733 D44 -0.29523 0.00026 -0.08679 -0.01926 -0.10649 -0.40172 D45 -2.49710 0.00004 -0.04488 -0.01158 -0.05633 -2.55343 D46 1.80142 -0.00020 -0.04237 -0.00970 -0.05238 1.74904 D47 -1.66103 0.00008 0.04593 0.01023 0.05345 -1.60758 D48 0.46613 -0.00001 0.05115 0.00787 0.05663 0.52276 D49 2.50337 -0.00005 0.04822 0.00845 0.05425 2.55762 D50 0.44790 0.00019 0.06095 0.00662 0.06759 0.51548 D51 2.57505 0.00010 0.06617 0.00426 0.07077 2.64582 D52 -1.67089 0.00006 0.06325 0.00484 0.06839 -1.60250 D53 2.57146 0.00024 0.05621 0.01018 0.06600 2.63746 D54 -1.58457 0.00015 0.06143 0.00781 0.06918 -1.51539 D55 0.45267 0.00011 0.05851 0.00840 0.06680 0.51947 D56 -1.72828 0.00024 -0.00193 -0.00588 -0.00634 -1.73463 D57 0.39887 0.00016 0.00329 -0.00825 -0.00316 0.39571 D58 2.43612 0.00011 0.00037 -0.00766 -0.00554 2.43058 D59 0.58651 -0.00008 -0.06062 -0.01786 -0.07808 0.50843 D60 -1.53320 -0.00003 -0.06570 -0.01578 -0.08125 -1.61444 D61 2.71646 0.00000 -0.06433 -0.01874 -0.08303 2.63343 D62 -1.52140 -0.00024 -0.05812 -0.01930 -0.07710 -1.59850 D63 2.64208 -0.00018 -0.06321 -0.01722 -0.08027 2.56182 D64 0.60855 -0.00016 -0.06184 -0.02018 -0.08205 0.52650 D65 2.71323 -0.00015 -0.05692 -0.01833 -0.07488 2.63834 D66 0.59353 -0.00010 -0.06200 -0.01625 -0.07805 0.51547 D67 -1.44001 -0.00007 -0.06063 -0.01921 -0.07984 -1.51984 D68 -1.07449 0.00008 0.00046 -0.01566 -0.01512 -1.08961 D69 0.96881 -0.00002 -0.00128 -0.01493 -0.01619 0.95262 D70 3.09339 -0.00015 0.00129 -0.01573 -0.01414 3.07924 D71 -3.11281 0.00000 -0.00105 -0.01862 -0.01970 -3.13252 D72 -1.06951 -0.00010 -0.00279 -0.01788 -0.02078 -1.09029 D73 1.05506 -0.00023 -0.00022 -0.01868 -0.01873 1.03634 D74 1.05428 -0.00018 0.00138 -0.01910 -0.01754 1.03675 D75 3.09758 -0.00028 -0.00036 -0.01837 -0.01861 3.07897 D76 -1.06102 -0.00041 0.00221 -0.01917 -0.01656 -1.07759 D77 2.56650 0.00006 0.06179 0.02340 0.08512 2.65162 D78 -1.59137 0.00000 0.06681 0.02346 0.09020 -1.50117 D79 0.44497 -0.00007 0.06453 0.02333 0.08799 0.53296 D80 -1.67291 0.00009 0.06265 0.02389 0.08658 -1.58633 D81 0.45240 0.00004 0.06767 0.02395 0.09167 0.54407 D82 2.48875 -0.00003 0.06539 0.02382 0.08945 2.57820 D83 0.43857 0.00025 0.06076 0.02496 0.08566 0.52423 D84 2.56388 0.00019 0.06578 0.02502 0.09075 2.65463 D85 -1.68296 0.00013 0.06350 0.02489 0.08853 -1.59443 D86 0.57822 -0.00005 -0.06455 0.00136 -0.06336 0.51486 D87 -1.54510 0.00016 -0.06682 0.00412 -0.06296 -1.60806 D88 2.70395 0.00010 -0.06733 0.00199 -0.06557 2.63838 D89 -1.53248 -0.00012 -0.06319 0.00183 -0.06134 -1.59383 D90 2.62738 0.00008 -0.06546 0.00459 -0.06094 2.56643 D91 0.59324 0.00002 -0.06597 0.00246 -0.06355 0.52969 D92 2.70391 -0.00013 -0.06271 0.00048 -0.06216 2.64175 D93 0.58059 0.00008 -0.06499 0.00325 -0.06176 0.51883 D94 -1.45355 0.00002 -0.06549 0.00111 -0.06437 -1.51791 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.614285 0.001800 NO RMS Displacement 0.107591 0.001200 NO Predicted change in Energy=-1.974274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461591 -1.363377 0.822273 2 6 0 1.492680 -0.685451 1.741555 3 6 0 1.583989 0.644744 1.534754 4 6 0 2.612074 0.877082 0.470954 5 8 0 3.122400 -0.373950 0.068727 6 1 0 0.860380 -1.250995 2.426148 7 1 0 -0.822988 1.442133 0.194331 8 8 0 3.068192 1.861673 -0.078693 9 8 0 2.773123 -2.520571 0.612834 10 6 0 -1.815288 1.469802 -0.333611 11 6 0 -1.668424 0.882569 -1.720705 12 1 0 -2.110261 2.548474 -0.413164 13 1 0 1.049662 1.472873 2.005383 14 1 0 -2.660439 0.940236 -2.243303 15 1 0 -0.944131 1.497553 -2.315539 16 6 0 -1.645826 -1.283160 -0.429587 17 1 0 -1.750217 -2.378729 -0.643765 18 1 0 -0.856289 -1.174248 0.362442 19 6 0 -2.955372 -0.740099 0.100539 20 1 0 -3.744221 -0.858870 -0.689040 21 1 0 -3.281065 -1.342410 0.988249 22 6 0 -2.846521 0.722045 0.489802 23 1 0 -2.577934 0.806319 1.575483 24 1 0 -3.849739 1.207811 0.363866 25 6 0 -1.201472 -0.559912 -1.685439 26 1 0 -0.082661 -0.598801 -1.753549 27 1 0 -1.599448 -1.093927 -2.587863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497815 0.000000 3 C 2.304422 1.349267 0.000000 4 C 2.272824 2.304122 1.497535 0.000000 5 O 1.408356 2.356135 2.356624 1.409716 0.000000 6 H 2.269124 1.090098 2.216308 3.379339 3.382807 7 H 4.365050 3.504688 2.868119 3.492199 4.345115 8 O 3.403036 3.504765 2.507386 1.216378 2.241134 9 O 1.216559 2.506234 3.504739 3.404426 2.241881 10 C 5.258771 4.460278 3.965677 4.538742 5.286026 11 C 5.344907 4.943532 4.607902 4.808956 5.266204 12 H 6.142533 5.299270 4.589778 5.086812 6.012780 13 H 3.381953 2.219062 1.092152 2.269487 3.384913 14 H 6.398405 5.980832 5.690009 5.930478 6.365046 15 H 5.443320 5.211868 4.684382 4.560276 5.071876 16 C 4.294701 3.862814 4.243484 4.858737 4.879648 17 H 4.573788 4.367302 5.000427 5.556302 5.316878 18 H 3.354928 2.767405 3.261595 4.031039 4.068995 19 C 5.500261 4.741423 4.957879 5.809384 6.088875 20 H 6.407082 5.776071 5.966233 6.690411 6.925305 21 H 5.745093 4.877265 5.283579 6.318451 6.541239 22 C 5.712755 4.730391 4.552727 5.460829 6.083299 23 H 5.538206 4.338532 4.165258 5.306711 6.013083 24 H 6.830376 5.833002 5.586898 6.471158 7.155404 25 C 4.511343 4.361021 4.424888 4.610653 4.669856 26 H 3.700359 3.834705 3.890638 3.793183 3.693734 27 H 5.309771 5.335913 5.491194 5.565802 5.465500 6 7 8 9 10 6 H 0.000000 7 H 3.881710 0.000000 8 O 4.564797 3.923244 0.000000 9 O 2.925495 5.367512 4.446273 0.000000 10 C 4.709374 1.124343 4.905805 6.154052 0.000000 11 C 5.305029 2.166849 5.107874 6.062516 1.513421 12 H 5.596639 1.802806 5.234495 7.113039 1.121102 13 H 2.762667 2.605317 2.927286 4.566959 3.698492 14 H 6.245113 3.093571 6.192883 7.046865 2.154447 15 H 5.770128 2.513403 4.608123 6.207952 2.165115 16 C 3.799648 2.914370 5.677593 4.705840 2.759842 17 H 4.184659 4.020093 6.443399 4.696783 3.861557 18 H 2.685466 2.621987 4.981262 3.879164 2.897441 19 C 4.497715 3.052539 6.563891 6.020646 2.524270 20 H 5.573196 3.822115 7.360900 6.850686 3.044639 21 H 4.384915 3.798174 7.191494 6.179174 3.435746 22 C 4.624223 2.168067 6.050270 6.489229 1.516770 23 H 4.096117 2.321998 5.977358 6.374065 2.160203 24 H 5.699470 3.040538 6.962842 7.604283 2.166588 25 C 4.651235 2.772178 5.164857 4.992359 2.514746 26 H 4.334115 2.916802 4.334392 4.177137 3.049154 27 H 5.587104 3.843838 6.067814 5.603494 3.420664 11 12 13 14 15 11 C 0.000000 12 H 2.163359 0.000000 13 H 4.649751 4.122063 0.000000 14 H 1.122733 2.497705 5.665676 0.000000 15 H 1.120996 2.466439 4.758801 1.805972 0.000000 16 C 2.521483 3.859713 4.559655 3.043435 3.432427 17 H 3.435485 4.945719 5.449051 3.795070 4.297693 18 H 3.038019 4.004081 3.652281 3.809974 3.783889 19 C 2.757937 3.434067 4.956408 2.898984 3.858706 20 H 2.899289 3.788922 5.973128 2.612872 4.004839 21 H 3.858701 4.298107 5.264559 4.004819 4.943851 22 C 2.509985 2.166396 4.247466 2.748108 3.477131 23 H 3.420216 2.684872 3.713296 3.822024 4.276350 24 H 3.034692 2.329579 5.173874 2.878082 3.963044 25 C 1.516588 3.479461 4.777237 2.165697 2.167121 26 H 2.170295 3.976573 4.438870 3.041946 2.335094 27 H 2.159457 4.272860 5.891023 2.319967 2.686888 16 17 18 19 20 16 C 0.000000 17 H 1.121179 0.000000 18 H 1.123628 1.806194 0.000000 19 C 1.513559 2.165986 2.159451 0.000000 20 H 2.156525 2.507603 3.089535 1.122419 0.000000 21 H 2.165128 2.465953 2.509871 1.121108 1.805996 22 C 2.511532 3.478743 2.751939 1.516983 2.166754 23 H 3.042212 3.969221 2.891051 2.170099 3.043213 24 H 3.419319 4.276282 3.825565 2.159534 2.321835 25 C 1.515817 2.166633 2.165728 2.509652 2.747319 26 H 2.159793 2.679647 2.325308 3.421999 3.822020 27 H 2.167052 2.335158 3.043523 3.031704 2.874166 21 22 23 24 25 21 H 0.000000 22 C 2.167776 0.000000 23 H 2.335867 1.121581 0.000000 24 H 2.686424 1.121729 1.801860 0.000000 25 C 3.476437 3.013515 3.794054 3.786531 0.000000 26 H 4.277874 3.796865 4.391265 4.683821 1.121557 27 H 3.959565 3.784833 4.679938 4.367438 1.121572 26 27 26 H 0.000000 27 H 1.800520 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418843 1.097851 -0.052867 2 6 0 1.614987 0.691704 -1.249659 3 6 0 1.536901 -0.655255 -1.260824 4 6 0 2.283453 -1.170877 -0.069436 5 8 0 2.806562 -0.067935 0.635671 6 1 0 1.201150 1.427883 -1.938928 7 1 0 -1.166571 -1.334225 -0.585292 8 8 0 2.517021 -2.275807 0.382393 9 8 0 2.782075 2.162470 0.410451 10 6 0 -2.248161 -1.315178 -0.278784 11 6 0 -2.353150 -0.964258 1.189642 12 1 0 -2.650925 -2.347903 -0.446506 13 1 0 1.044082 -1.330202 -1.963941 14 1 0 -3.436051 -0.973873 1.485889 15 1 0 -1.834936 -1.747132 1.802173 16 6 0 -1.852129 1.349364 0.321304 17 1 0 -1.899759 2.405149 0.695591 18 1 0 -0.922690 1.261188 -0.303921 19 6 0 -3.059242 1.060385 -0.544854 20 1 0 -3.986578 1.158508 0.079841 21 1 0 -3.127604 1.824310 -1.362550 22 6 0 -3.002805 -0.329429 -1.150223 23 1 0 -2.513527 -0.284183 -2.158441 24 1 0 -4.049591 -0.698449 -1.312515 25 6 0 -1.759557 0.397070 1.497004 26 1 0 -0.683559 0.284347 1.792661 27 1 0 -2.293535 0.836503 2.380005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1354162 0.4220275 0.3744162 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 468.2356616393 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178420680663 A.U. after 14 cycles Convg = 0.5843D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379087 -0.000163220 0.000815882 2 6 0.000024965 0.000815972 -0.000485881 3 6 -0.000392939 0.000345607 0.000142335 4 6 0.000179365 -0.000269885 0.000592093 5 8 0.000051186 0.000280227 -0.000357405 6 1 -0.000186974 -0.000208836 0.000090203 7 1 -0.000405441 -0.000776821 -0.000980566 8 8 0.000065389 0.000278886 -0.000173300 9 8 0.000149857 -0.000108304 -0.000231744 10 6 0.000680806 -0.000023305 0.000653522 11 6 -0.000199029 0.000200906 0.000106533 12 1 -0.000083321 0.000201574 -0.000112255 13 1 0.000288320 -0.000926375 -0.000658794 14 1 0.000150822 -0.000038832 0.000045323 15 1 0.000091916 0.000021441 0.000020111 16 6 0.000109096 -0.000019713 0.000798435 17 1 -0.000039311 0.000058240 0.000103534 18 1 -0.000056872 -0.000002140 0.000171482 19 6 0.000186140 0.000055686 -0.000219131 20 1 0.000112257 0.000067694 0.000062329 21 1 -0.000040960 0.000082263 -0.000045155 22 6 -0.000201403 -0.000041351 0.000093281 23 1 -0.000031206 -0.000098397 0.000004596 24 1 -0.000145443 -0.000114976 0.000093995 25 6 0.000151293 0.000285448 -0.000285007 26 1 0.000039593 0.000073682 -0.000076649 27 1 -0.000119018 0.000024531 -0.000167765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980566 RMS 0.000320654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001131858 RMS 0.000162806 Search for a local minimum. Step number 34 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 DE= -2.78D-04 DEPred=-1.97D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.2760D+00 2.6592D+00 Trust test= 1.41D+00 RLast= 8.86D-01 DXMaxT set to 1.28D+00 ITU= 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00021 0.00150 0.00335 0.00465 0.00538 Eigenvalues --- 0.00906 0.01023 0.01099 0.01380 0.01821 Eigenvalues --- 0.01887 0.02363 0.03036 0.03282 0.03576 Eigenvalues --- 0.03758 0.04128 0.04234 0.04462 0.04617 Eigenvalues --- 0.04907 0.05089 0.05216 0.05235 0.05500 Eigenvalues --- 0.05632 0.06210 0.06585 0.07934 0.08192 Eigenvalues --- 0.08389 0.08511 0.08697 0.08989 0.09109 Eigenvalues --- 0.10063 0.11783 0.12168 0.12434 0.14326 Eigenvalues --- 0.15050 0.18430 0.19184 0.19936 0.21256 Eigenvalues --- 0.23379 0.24599 0.24655 0.25163 0.25670 Eigenvalues --- 0.27369 0.28114 0.29667 0.30042 0.30415 Eigenvalues --- 0.30817 0.30985 0.31108 0.31152 0.31191 Eigenvalues --- 0.31373 0.31450 0.32007 0.32869 0.33486 Eigenvalues --- 0.34947 0.39715 0.40682 0.44191 0.46158 Eigenvalues --- 0.48680 0.57988 0.78492 0.97081 0.98503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.14588878D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11540 0.25450 0.26195 -0.41164 -0.22021 Iteration 1 RMS(Cart)= 0.05515273 RMS(Int)= 0.00202865 Iteration 2 RMS(Cart)= 0.00124711 RMS(Int)= 0.00117349 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00117349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117349 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83046 -0.00018 0.00054 -0.00037 0.00028 2.83074 R2 2.66141 0.00035 -0.00099 0.00079 0.00014 2.66155 R3 2.29896 0.00018 -0.00003 0.00002 -0.00001 2.29896 R4 2.54975 -0.00054 -0.00001 -0.00060 -0.00108 2.54867 R5 2.05999 0.00027 -0.00085 0.00097 0.00012 2.06011 R6 7.29966 -0.00029 0.08036 0.03466 0.11381 7.41347 R7 2.82993 -0.00014 0.00060 -0.00124 -0.00093 2.82900 R8 5.41996 0.00030 0.05589 0.04566 0.10495 5.52491 R9 7.49404 -0.00010 0.07593 0.05239 0.12640 7.62045 R10 2.06387 -0.00113 0.00197 -0.00376 -0.00335 2.06052 R11 2.66398 -0.00011 0.00067 -0.00061 0.00016 2.66413 R12 2.29862 0.00033 -0.00019 0.00021 0.00002 2.29864 R13 2.12470 -0.00050 0.00117 -0.00224 0.00190 2.12660 R14 2.85995 -0.00037 -0.00100 -0.00032 -0.00077 2.85918 R15 2.11858 0.00022 -0.00103 0.00079 -0.00024 2.11834 R16 6.98914 -0.00025 0.07234 0.04989 0.12241 7.11155 R17 2.86628 0.00028 -0.00017 0.00013 0.00023 2.86651 R18 2.12166 -0.00016 0.00039 -0.00087 -0.00048 2.12117 R19 2.11838 0.00006 -0.00015 0.00049 0.00034 2.11872 R20 2.86594 -0.00021 -0.00025 0.00096 0.00056 2.86649 R21 2.11872 -0.00007 0.00018 -0.00024 -0.00006 2.11866 R22 2.12335 0.00008 -0.00035 0.00015 -0.00020 2.12315 R23 2.86021 -0.00028 0.00070 0.00000 0.00049 2.86070 R24 2.86448 0.00060 0.00040 0.00123 0.00129 2.86577 R25 2.12106 -0.00013 0.00010 -0.00057 -0.00047 2.12060 R26 2.11859 -0.00007 0.00002 -0.00015 -0.00013 2.11845 R27 2.86668 -0.00039 -0.00004 0.00002 0.00017 2.86685 R28 2.11948 -0.00001 0.00015 -0.00005 0.00010 2.11958 R29 2.11976 0.00007 -0.00021 -0.00002 -0.00023 2.11953 R30 2.11944 0.00004 0.00009 -0.00018 -0.00009 2.11934 R31 2.11946 0.00017 -0.00002 0.00023 0.00021 2.11967 A1 1.89013 -0.00009 0.00037 -0.00030 0.00014 1.89027 A2 2.34877 0.00030 -0.00186 0.00169 -0.00021 2.34856 A3 2.04428 -0.00022 0.00149 -0.00138 0.00006 2.04435 A4 1.88427 0.00009 -0.00019 -0.00010 -0.00083 1.88344 A5 2.12450 -0.00012 0.00059 -0.00098 -0.00015 2.12436 A6 2.27441 0.00003 -0.00037 0.00110 0.00098 2.27538 A7 1.88419 0.00015 0.00000 0.00046 0.00137 1.88556 A8 1.86390 -0.00008 -0.04488 -0.02753 -0.07043 1.79347 A9 2.27625 -0.00009 0.00004 -0.00020 -0.00074 2.27552 A10 1.77319 0.00021 0.03537 0.02964 0.06562 1.83880 A11 2.12274 -0.00005 -0.00002 -0.00026 -0.00063 2.12211 A12 1.13735 -0.00008 0.00685 0.00448 0.01137 1.14872 A13 1.88970 -0.00002 -0.00023 0.00013 -0.00063 1.88907 A14 2.35182 -0.00002 0.00050 -0.00028 0.00048 2.35230 A15 2.04166 0.00004 -0.00027 0.00016 0.00015 2.04181 A16 1.87647 -0.00013 0.00005 -0.00018 -0.00005 1.87643 A17 2.88378 0.00022 0.03746 0.02311 0.05655 2.94033 A18 1.91258 -0.00012 0.00147 -0.00343 0.00105 1.91363 A19 1.86419 0.00009 -0.00072 0.00014 -0.00249 1.86170 A20 0.19735 -0.00009 -0.00867 -0.00040 0.00106 0.19841 A21 1.91028 0.00000 -0.00135 0.00213 0.00041 1.91069 A22 1.91116 -0.00008 -0.00075 0.00054 -0.00009 1.91107 A23 2.09992 -0.00020 0.01287 0.00118 0.01125 2.11117 A24 1.95222 0.00021 0.00108 0.00067 0.00019 1.95242 A25 1.82130 0.00010 -0.02977 -0.01421 -0.04265 1.77865 A26 1.91131 -0.00010 0.00018 -0.00008 0.00080 1.91211 A27 1.75559 0.00007 0.01655 0.01165 0.02876 1.78435 A28 1.89752 0.00007 -0.00090 0.00100 0.00035 1.89787 A29 1.91364 0.00003 -0.00137 -0.00018 -0.00188 1.91176 A30 1.95802 -0.00017 0.00251 -0.00150 0.00114 1.95917 A31 1.87100 -0.00001 -0.00051 0.00017 -0.00033 1.87068 A32 1.90893 0.00005 0.00012 0.00042 0.00005 1.90898 A33 1.91261 0.00002 0.00002 0.00016 0.00061 1.91322 A34 1.67682 0.00029 0.00298 0.00304 0.00514 1.68197 A35 1.87004 -0.00001 0.00210 -0.00172 0.00022 1.87025 A36 1.91447 -0.00007 0.00156 -0.00005 0.00175 1.91622 A37 1.91268 0.00003 0.00089 -0.00047 0.00094 1.91362 A38 1.90317 -0.00009 -0.00153 0.00175 0.00056 1.90373 A39 1.90897 0.00013 -0.00140 0.00292 0.00158 1.91055 A40 1.95263 0.00000 -0.00144 -0.00237 -0.00483 1.94780 A41 1.90046 0.00010 0.00039 -0.00018 0.00010 1.90056 A42 1.91338 -0.00002 0.00036 0.00115 0.00162 1.91500 A43 1.95370 -0.00005 -0.00149 -0.00140 -0.00287 1.95084 A44 1.87129 0.00000 -0.00001 0.00011 0.00010 1.87139 A45 1.91021 0.00001 0.00028 -0.00006 -0.00001 1.91020 A46 1.91292 -0.00004 0.00053 0.00043 0.00116 1.91408 A47 1.96563 -0.00011 0.00124 -0.00290 -0.00184 1.96379 A48 1.90248 0.00017 -0.00103 0.00085 -0.00025 1.90223 A49 1.91093 0.00007 -0.00081 0.00167 0.00104 1.91198 A50 1.91558 -0.00012 0.00002 -0.00005 0.00034 1.91593 A51 1.90119 0.00004 0.00040 0.00046 0.00061 1.90180 A52 1.86535 -0.00004 0.00011 0.00012 0.00020 1.86554 A53 1.96365 -0.00006 0.00105 -0.00174 -0.00212 1.96153 A54 1.91634 -0.00005 0.00066 0.00080 0.00182 1.91816 A55 1.90170 -0.00004 -0.00091 0.00012 -0.00029 1.90142 A56 1.90307 0.00008 0.00015 0.00042 0.00128 1.90436 A57 1.91285 0.00008 -0.00076 -0.00031 -0.00092 1.91192 A58 1.86356 0.00000 -0.00027 0.00083 0.00034 1.86390 D1 -0.00076 -0.00001 -0.00008 -0.00068 -0.00055 -0.00131 D2 3.13917 0.00000 -0.00504 0.00344 -0.00157 3.13759 D3 3.13740 0.00006 -0.00148 0.00032 -0.00101 3.13638 D4 -0.00587 0.00006 -0.00644 0.00444 -0.00204 -0.00790 D5 -0.00210 0.00007 -0.00042 0.00148 0.00115 -0.00095 D6 -3.14094 0.00002 0.00070 0.00068 0.00152 -3.13942 D7 0.00313 -0.00005 0.00052 -0.00036 -0.00024 0.00288 D8 1.89810 0.00021 0.02167 0.02127 0.04307 1.94116 D9 -3.13920 0.00005 -0.00391 0.00520 0.00098 -3.13822 D10 -3.13660 -0.00006 0.00606 -0.00496 0.00090 -3.13570 D11 -1.24163 0.00020 0.02722 0.01667 0.04421 -1.19742 D12 0.00425 0.00004 0.00164 0.00061 0.00212 0.00638 D13 -0.00452 0.00010 -0.00079 0.00129 0.00096 -0.00356 D14 3.13991 0.00001 0.00142 -0.00273 -0.00067 3.13924 D15 -1.96138 0.00004 0.03334 0.01882 0.05045 -1.91093 D16 1.18304 -0.00005 0.03555 0.01480 0.04882 1.23186 D17 3.13773 0.00001 0.00319 -0.00368 -0.00013 3.13760 D18 -0.00102 -0.00008 0.00540 -0.00770 -0.00177 -0.00279 D19 -0.09993 0.00001 0.00237 0.01074 0.01600 -0.08393 D20 1.87222 0.00023 0.00615 0.01389 0.01675 1.88897 D21 -2.32251 0.00009 -0.01196 0.00116 -0.00919 -2.33170 D22 -1.53786 0.00008 0.04593 0.02892 0.07478 -1.46308 D23 1.60291 0.00019 0.04097 0.03514 0.07615 1.67906 D24 0.05697 -0.00005 -0.00977 -0.00539 -0.01340 0.04358 D25 0.00396 -0.00011 0.00072 -0.00170 -0.00130 0.00266 D26 -3.13990 -0.00003 -0.00105 0.00151 0.00001 -3.13989 D27 -1.20884 -0.00012 -0.02300 -0.00876 -0.03164 -1.24048 D28 3.00561 0.00000 -0.02246 -0.00764 -0.03068 2.97493 D29 1.62621 0.00005 0.11544 0.06833 0.18540 1.81161 D30 0.93793 0.00006 -0.02152 -0.00877 -0.03045 0.90748 D31 -3.11776 -0.00003 0.00679 -0.00217 0.00515 -3.11261 D32 -1.07741 0.00002 0.00487 -0.00148 0.00390 -1.07351 D33 1.05192 -0.00004 0.00564 -0.00242 0.00411 1.05603 D34 -1.07838 -0.00004 0.00633 -0.00366 0.00269 -1.07569 D35 0.96197 0.00001 0.00441 -0.00298 0.00144 0.96342 D36 3.09130 -0.00005 0.00519 -0.00391 0.00166 3.09296 D37 3.09683 0.00005 0.03831 0.01466 0.05319 -3.13316 D38 -1.14600 0.00009 0.03639 0.01534 0.05194 -1.09406 D39 0.98332 0.00003 0.03716 0.01441 0.05216 1.03548 D40 1.04369 -0.00008 0.00677 -0.00295 0.00377 1.04746 D41 3.08404 -0.00003 0.00485 -0.00227 0.00252 3.08656 D42 -1.06982 -0.00009 0.00563 -0.00320 0.00274 -1.06708 D43 -0.73733 0.00018 0.11073 0.07344 0.18605 -0.55128 D44 -0.40172 -0.00004 -0.03982 -0.01084 -0.05124 -0.45295 D45 -2.55343 0.00013 -0.02190 -0.00006 -0.02220 -2.57563 D46 1.74904 0.00018 -0.01980 0.00032 -0.01920 1.72984 D47 -1.60758 0.00011 0.01854 0.01118 0.02720 -1.58038 D48 0.52276 0.00000 0.01867 0.00979 0.02624 0.54900 D49 2.55762 0.00008 0.01776 0.01135 0.02692 2.58454 D50 0.51548 0.00009 0.02018 0.00876 0.02894 0.54442 D51 2.64582 -0.00002 0.02032 0.00737 0.02798 2.67380 D52 -1.60250 0.00007 0.01941 0.00893 0.02866 -1.57384 D53 2.63746 0.00006 0.02009 0.00983 0.02951 2.66697 D54 -1.51539 -0.00005 0.02023 0.00843 0.02855 -1.48684 D55 0.51947 0.00003 0.01931 0.01000 0.02923 0.54870 D56 -1.73463 0.00017 -0.00539 -0.00081 -0.00493 -1.73956 D57 0.39571 0.00006 -0.00525 -0.00221 -0.00589 0.38982 D58 2.43058 0.00014 -0.00616 -0.00064 -0.00521 2.42537 D59 0.50843 0.00001 -0.03133 -0.00919 -0.04005 0.46838 D60 -1.61444 -0.00002 -0.03270 -0.00912 -0.04154 -1.65598 D61 2.63343 0.00004 -0.03223 -0.01064 -0.04282 2.59061 D62 -1.59850 -0.00002 -0.03190 -0.00977 -0.04127 -1.63977 D63 2.56182 -0.00004 -0.03327 -0.00969 -0.04276 2.51905 D64 0.52650 0.00001 -0.03280 -0.01122 -0.04404 0.48247 D65 2.63834 -0.00005 -0.03136 -0.01031 -0.04126 2.59709 D66 0.51547 -0.00007 -0.03273 -0.01024 -0.04275 0.47273 D67 -1.51984 -0.00002 -0.03226 -0.01176 -0.04402 -1.56386 D68 -1.08961 -0.00005 -0.00666 -0.00728 -0.01388 -1.10349 D69 0.95262 -0.00001 -0.00624 -0.00660 -0.01278 0.93983 D70 3.07924 -0.00010 -0.00632 -0.00618 -0.01210 3.06714 D71 -3.13252 0.00005 -0.00919 -0.00619 -0.01547 3.13520 D72 -1.09029 0.00009 -0.00877 -0.00550 -0.01437 -1.10466 D73 1.03634 -0.00001 -0.00884 -0.00509 -0.01369 1.02265 D74 1.03675 -0.00006 -0.00541 -0.00951 -0.01472 1.02203 D75 3.07897 -0.00002 -0.00499 -0.00882 -0.01362 3.06536 D76 -1.07759 -0.00011 -0.00506 -0.00841 -0.01294 -1.09052 D77 2.65162 -0.00002 0.03290 0.01119 0.04400 2.69562 D78 -1.50117 -0.00007 0.03454 0.01135 0.04580 -1.45536 D79 0.53296 0.00002 0.03387 0.01241 0.04642 0.57938 D80 -1.58633 0.00006 0.03513 0.01053 0.04572 -1.54061 D81 0.54407 0.00001 0.03677 0.01068 0.04753 0.59160 D82 2.57820 0.00010 0.03610 0.01175 0.04815 2.62634 D83 0.52423 0.00004 0.03126 0.01317 0.04436 0.56859 D84 2.65463 -0.00001 0.03290 0.01333 0.04617 2.70080 D85 -1.59443 0.00008 0.03223 0.01439 0.04679 -1.54764 D86 0.51486 0.00015 -0.02070 -0.00323 -0.02417 0.49069 D87 -1.60806 0.00010 -0.02025 -0.00231 -0.02285 -1.63091 D88 2.63838 0.00019 -0.02062 -0.00269 -0.02363 2.61475 D89 -1.59383 0.00005 -0.02041 -0.00205 -0.02242 -1.61625 D90 2.56643 -0.00001 -0.01996 -0.00113 -0.02110 2.54533 D91 0.52969 0.00009 -0.02033 -0.00152 -0.02188 0.50781 D92 2.64175 0.00006 -0.02086 -0.00240 -0.02322 2.61853 D93 0.51883 0.00001 -0.02041 -0.00148 -0.02190 0.49693 D94 -1.51791 0.00011 -0.02078 -0.00187 -0.02268 -1.54060 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.326940 0.001800 NO RMS Displacement 0.054924 0.001200 NO Predicted change in Energy=-5.195832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501900 -1.350903 0.861618 2 6 0 1.512992 -0.648803 1.740830 3 6 0 1.652640 0.678263 1.544931 4 6 0 2.733106 0.885723 0.529699 5 8 0 3.223587 -0.378136 0.142893 6 1 0 0.834137 -1.198740 2.392886 7 1 0 -0.834653 1.395595 0.186045 8 8 0 3.241201 1.858926 0.005944 9 8 0 2.789226 -2.515834 0.660656 10 6 0 -1.831544 1.449103 -0.333332 11 6 0 -1.707396 0.885013 -1.731761 12 1 0 -2.106343 2.534361 -0.390716 13 1 0 1.123581 1.518371 1.995755 14 1 0 -2.701259 0.973613 -2.245903 15 1 0 -0.974760 1.497386 -2.319370 16 6 0 -1.672918 -1.289074 -0.456956 17 1 0 -1.766817 -2.387563 -0.660603 18 1 0 -0.867561 -1.162979 0.316220 19 6 0 -2.977655 -0.756981 0.096379 20 1 0 -3.778218 -0.878243 -0.680577 21 1 0 -3.285688 -1.363014 0.987763 22 6 0 -2.869130 0.705228 0.485834 23 1 0 -2.605319 0.789872 1.572709 24 1 0 -3.870740 1.192669 0.354744 25 6 0 -1.270174 -0.567488 -1.728524 26 1 0 -0.157120 -0.631426 -1.850189 27 1 0 -1.723283 -1.086126 -2.613892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497965 0.000000 3 C 2.303405 1.348696 0.000000 4 C 2.272911 2.304405 1.497044 0.000000 5 O 1.408429 2.356437 2.355751 1.409798 0.000000 6 H 2.269222 1.090161 2.216329 3.379723 3.383094 7 H 4.374041 3.479706 2.923656 3.620355 4.429142 8 O 3.403196 3.505030 2.507184 1.216390 2.241319 9 O 1.216555 2.506263 3.503716 3.404539 2.241985 10 C 5.295911 4.459739 4.032568 4.679556 5.396289 11 C 5.426151 4.978190 4.697797 4.983198 5.424433 12 H 6.156258 5.270256 4.617552 5.194751 6.097174 13 H 3.379166 2.216590 1.090379 2.267186 3.382286 14 H 6.490988 6.023801 5.780493 6.102788 6.529730 15 H 5.506233 5.223051 4.744156 4.715888 5.215980 16 C 4.378534 3.923038 4.351701 5.011614 5.016511 17 H 4.649061 4.421235 5.094739 5.690390 5.439443 18 H 3.418485 2.821511 3.354299 4.148199 4.169354 19 C 5.564517 4.783495 5.059433 5.958106 6.212977 20 H 6.483953 5.823466 6.072052 6.853735 7.067778 21 H 5.788975 4.909637 5.372554 6.441469 6.637353 22 C 5.763406 4.755145 4.644224 5.605314 6.197781 23 H 5.583211 4.365608 4.259512 5.440205 6.114307 24 H 6.880206 5.856349 5.673526 6.613290 7.269236 25 C 4.642318 4.448487 4.561825 4.820544 4.871544 26 H 3.865479 3.960428 4.064155 4.039680 3.932647 27 H 5.477358 5.443191 5.639658 5.799117 5.707245 6 7 8 9 10 6 H 0.000000 7 H 3.792832 0.000000 8 O 4.565169 4.106056 0.000000 9 O 2.925360 5.353226 4.446510 0.000000 10 C 4.642110 1.125347 5.100569 6.169299 0.000000 11 C 5.273910 2.168030 5.334486 6.124462 1.513015 12 H 5.507350 1.801842 5.404607 7.111712 1.120978 13 H 2.761192 2.669233 2.925686 4.564172 3.763271 14 H 6.223866 3.094618 6.416185 7.125290 2.154164 15 H 5.722461 2.511394 4.828263 6.257322 2.163506 16 C 3.796719 2.885062 5.854292 4.760748 2.745552 17 H 4.183547 3.987234 6.599788 4.745494 3.851144 18 H 2.685069 2.562095 5.109805 3.914198 2.859048 19 C 4.472007 3.038763 6.747245 6.055484 2.522901 20 H 5.551820 3.819156 7.565424 6.900140 3.053958 21 H 4.355952 3.776274 7.344736 6.191977 3.430427 22 C 4.579970 2.169234 6.236783 6.513278 1.516894 23 H 4.056738 2.329161 6.146497 6.392233 2.160163 24 H 5.657626 3.047534 7.151592 7.629006 2.167379 25 C 4.670398 2.776500 5.408176 5.097348 2.515619 26 H 4.394100 2.951968 4.603876 4.305379 3.071344 27 H 5.623247 3.845550 6.339004 5.755820 3.411754 11 12 13 14 15 11 C 0.000000 12 H 2.162847 0.000000 13 H 4.723341 4.142450 0.000000 14 H 1.122477 2.496313 5.737406 0.000000 15 H 1.121178 2.464853 4.798310 1.805695 0.000000 16 C 2.520510 3.848493 4.660251 3.062282 3.423502 17 H 3.443932 4.940997 5.537776 3.831953 4.297870 18 H 3.015597 3.962911 3.738332 3.806829 3.746381 19 C 2.766188 3.439386 5.060137 2.925343 3.863884 20 H 2.915881 3.811175 6.077347 2.653197 4.023509 21 H 3.865286 4.298906 5.362843 4.032118 4.945644 22 C 2.509915 2.167005 4.345435 2.750017 3.476394 23 H 3.425614 2.673435 3.822875 3.824233 4.278735 24 H 3.021293 2.338578 5.267091 2.859901 3.953535 25 C 1.516883 3.479997 4.893989 2.165798 2.167965 26 H 2.171859 3.993963 4.588367 3.034038 2.328198 27 H 2.159583 4.265814 6.011397 2.309627 2.705839 16 17 18 19 20 16 C 0.000000 17 H 1.121146 0.000000 18 H 1.123521 1.806226 0.000000 19 C 1.513816 2.167475 2.160014 0.000000 20 H 2.156636 2.514792 3.089758 1.122171 0.000000 21 H 2.166496 2.464504 2.517602 1.121038 1.805809 22 C 2.509385 3.477753 2.743218 1.517072 2.166642 23 H 3.051380 3.973268 2.900378 2.170469 3.039013 24 H 3.412965 4.274984 3.817021 2.159975 2.317138 25 C 1.516501 2.167898 2.167414 2.506326 2.735881 26 H 2.161305 2.662753 2.341068 3.429330 3.813300 27 H 2.167049 2.347546 3.053478 3.004555 2.829077 21 22 23 24 25 21 H 0.000000 22 C 2.168658 0.000000 23 H 2.332376 1.121632 0.000000 24 H 2.697131 1.121609 1.801937 0.000000 25 C 3.474676 3.013278 3.810928 3.768435 0.000000 26 H 4.286855 3.820817 4.441845 4.688286 1.121507 27 H 3.935695 3.759018 4.671721 4.314775 1.121682 26 27 26 H 0.000000 27 H 1.800794 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421782 1.127245 -0.062985 2 6 0 1.607804 0.664070 -1.232090 3 6 0 1.601587 -0.684593 -1.224966 4 6 0 2.406871 -1.145581 -0.050168 5 8 0 2.889100 -0.007574 0.628009 6 1 0 1.135931 1.368763 -1.917068 7 1 0 -1.174030 -1.313944 -0.555913 8 8 0 2.710654 -2.230870 0.407507 9 8 0 2.741306 2.215431 0.377198 10 6 0 -2.263557 -1.332306 -0.274845 11 6 0 -2.416936 -0.984788 1.189709 12 1 0 -2.623334 -2.379335 -0.450579 13 1 0 1.127516 -1.392392 -1.905557 14 1 0 -3.504924 -1.037292 1.460781 15 1 0 -1.882873 -1.747731 1.813996 16 6 0 -1.935809 1.329241 0.314060 17 1 0 -1.992117 2.392398 0.665480 18 1 0 -0.988304 1.226570 -0.280913 19 6 0 -3.117601 1.021864 -0.580662 20 1 0 -4.061658 1.118739 0.018202 21 1 0 -3.171122 1.775436 -1.408907 22 6 0 -3.031938 -0.375084 -1.166072 23 1 0 -2.536683 -0.335411 -2.171660 24 1 0 -4.070389 -0.766125 -1.329515 25 6 0 -1.884561 0.398892 1.510555 26 1 0 -0.826047 0.325922 1.873874 27 1 0 -2.486300 0.834752 2.350857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1361407 0.4044121 0.3602648 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.6468738440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178462295173 A.U. after 14 cycles Convg = 0.3555D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351088 -0.000261151 0.000752068 2 6 0.000182843 0.000039230 -0.000646751 3 6 -0.000177636 0.000419991 0.000081561 4 6 0.000274353 -0.000471609 0.000197854 5 8 0.000132539 0.000237200 -0.000309495 6 1 -0.000179258 -0.000162482 0.000080785 7 1 -0.001024182 -0.000869755 -0.001293454 8 8 0.000072256 0.000219001 -0.000102980 9 8 0.000146599 -0.000092925 -0.000258130 10 6 0.001064171 0.000255188 0.001330600 11 6 0.000251341 0.000235742 -0.000074720 12 1 -0.000317915 0.000272901 -0.000103415 13 1 -0.000384485 0.000070529 -0.000132031 14 1 0.000011403 -0.000024667 0.000025120 15 1 0.000027455 -0.000076832 -0.000048429 16 6 0.000151304 0.000034135 0.000322748 17 1 -0.000072616 0.000176015 -0.000007617 18 1 -0.000073912 -0.000030363 0.000009585 19 6 0.000359383 -0.000033069 -0.000054380 20 1 0.000008453 -0.000024468 -0.000014735 21 1 0.000039649 0.000095323 -0.000069325 22 6 -0.000002878 0.000087761 0.000139690 23 1 -0.000035247 -0.000063004 -0.000046699 24 1 -0.000101685 -0.000006219 0.000035862 25 6 0.000084360 -0.000055446 0.000143668 26 1 -0.000045090 0.000079429 0.000117395 27 1 -0.000040116 -0.000050456 -0.000074775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330600 RMS 0.000342904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000843108 RMS 0.000136547 Search for a local minimum. Step number 35 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 34 35 DE= -4.16D-05 DEPred=-5.20D-05 R= 8.01D-01 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.1460D+00 1.4194D+00 Trust test= 8.01D-01 RLast= 4.73D-01 DXMaxT set to 1.42D+00 ITU= 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00031 0.00164 0.00325 0.00446 0.00543 Eigenvalues --- 0.00907 0.01047 0.01099 0.01379 0.01824 Eigenvalues --- 0.01899 0.02321 0.03049 0.03256 0.03596 Eigenvalues --- 0.03737 0.04136 0.04240 0.04461 0.04600 Eigenvalues --- 0.04931 0.05125 0.05206 0.05235 0.05508 Eigenvalues --- 0.05656 0.06123 0.06580 0.07938 0.08170 Eigenvalues --- 0.08348 0.08493 0.08671 0.08944 0.09135 Eigenvalues --- 0.09911 0.11694 0.12142 0.12381 0.14341 Eigenvalues --- 0.15040 0.18429 0.19211 0.19851 0.21353 Eigenvalues --- 0.23546 0.24467 0.24662 0.25152 0.25675 Eigenvalues --- 0.27476 0.28112 0.29673 0.30027 0.30389 Eigenvalues --- 0.30825 0.30980 0.31109 0.31158 0.31185 Eigenvalues --- 0.31387 0.31449 0.31995 0.32967 0.33606 Eigenvalues --- 0.35185 0.39782 0.40733 0.44185 0.46349 Eigenvalues --- 0.49390 0.58196 0.79140 0.97018 0.98508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-9.60880236D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34064 -0.53570 0.10436 -0.32841 0.41911 Iteration 1 RMS(Cart)= 0.02269708 RMS(Int)= 0.00109749 Iteration 2 RMS(Cart)= 0.00027977 RMS(Int)= 0.00107544 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00107544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83074 -0.00010 -0.00042 -0.00008 -0.00059 2.83015 R2 2.66155 0.00031 0.00043 0.00101 0.00117 2.66271 R3 2.29896 0.00017 -0.00009 0.00010 0.00001 2.29896 R4 2.54867 0.00020 0.00017 0.00017 0.00077 2.54943 R5 2.06011 0.00024 0.00052 -0.00013 0.00040 2.06050 R6 7.41347 -0.00046 -0.04773 0.02591 -0.02053 7.39293 R7 2.82900 0.00020 -0.00052 0.00099 0.00070 2.82971 R8 5.52491 0.00064 -0.02491 0.03226 0.00429 5.52920 R9 7.62045 -0.00017 -0.04048 0.03469 -0.00436 7.61609 R10 2.06052 0.00008 0.00343 -0.00110 0.00407 2.06459 R11 2.66413 -0.00005 -0.00058 -0.00021 -0.00086 2.66327 R12 2.29864 0.00025 0.00009 0.00029 0.00037 2.29902 R13 2.12660 -0.00084 -0.00358 -0.00028 -0.00648 2.12012 R14 2.85918 -0.00005 -0.00037 0.00082 -0.00005 2.85913 R15 2.11834 0.00035 0.00051 -0.00016 0.00035 2.11869 R16 7.11155 -0.00043 -0.04544 0.02813 -0.01746 7.09409 R17 2.86651 0.00004 -0.00016 -0.00073 -0.00114 2.86537 R18 2.12117 -0.00002 -0.00057 0.00036 -0.00021 2.12097 R19 2.11872 0.00000 0.00045 -0.00046 -0.00001 2.11871 R20 2.86649 -0.00003 0.00022 -0.00010 0.00024 2.86674 R21 2.11866 -0.00016 -0.00025 0.00008 -0.00016 2.11850 R22 2.12315 -0.00005 0.00013 -0.00009 0.00003 2.12318 R23 2.86070 -0.00034 0.00059 -0.00027 0.00057 2.86127 R24 2.86577 -0.00006 0.00048 0.00013 0.00086 2.86663 R25 2.12060 0.00001 -0.00031 0.00049 0.00019 2.12078 R26 2.11845 -0.00012 -0.00006 -0.00011 -0.00017 2.11828 R27 2.86685 -0.00011 -0.00036 0.00038 -0.00016 2.86669 R28 2.11958 -0.00006 0.00003 -0.00003 0.00000 2.11958 R29 2.11953 0.00008 0.00004 0.00006 0.00010 2.11963 R30 2.11934 -0.00006 0.00074 -0.00051 0.00023 2.11958 R31 2.11967 0.00010 -0.00003 -0.00003 -0.00006 2.11961 A1 1.89027 -0.00009 -0.00026 -0.00042 -0.00074 1.88953 A2 2.34856 0.00033 0.00135 0.00088 0.00226 2.35082 A3 2.04435 -0.00024 -0.00110 -0.00045 -0.00152 2.04283 A4 1.88344 0.00021 0.00032 0.00059 0.00134 1.88478 A5 2.12436 -0.00015 -0.00101 -0.00018 -0.00139 2.12296 A6 2.27538 -0.00006 0.00068 -0.00042 0.00005 2.27544 A7 1.88556 -0.00023 -0.00040 -0.00041 -0.00155 1.88401 A8 1.79347 0.00008 0.02520 -0.01733 0.00590 1.79937 A9 2.27552 0.00011 -0.00096 0.00011 -0.00042 2.27510 A10 1.83880 0.00020 -0.01698 0.01883 0.00142 1.84022 A11 2.12211 0.00012 0.00134 0.00029 0.00197 2.12408 A12 1.14872 -0.00009 -0.00591 -0.00004 -0.00610 1.14262 A13 1.88907 0.00014 0.00049 0.00003 0.00095 1.89003 A14 2.35230 -0.00011 -0.00050 -0.00051 -0.00123 2.35108 A15 2.04181 -0.00003 0.00001 0.00048 0.00027 2.04208 A16 1.87643 -0.00002 -0.00014 0.00020 0.00000 1.87643 A17 2.94033 0.00009 -0.01996 0.00891 -0.00715 2.93318 A18 1.91363 -0.00027 -0.00568 -0.00391 -0.01193 1.90170 A19 1.86170 0.00015 0.00363 0.00161 0.00722 1.86892 A20 0.19841 0.00004 0.01070 0.00269 0.00407 0.20247 A21 1.91069 0.00007 0.00000 0.00162 0.00129 1.91198 A22 1.91107 0.00000 0.00003 0.00035 0.00027 1.91134 A23 2.11117 -0.00023 -0.01032 -0.00095 -0.00933 2.10184 A24 1.95242 0.00018 0.00242 0.00043 0.00438 1.95680 A25 1.77865 0.00011 0.01918 -0.00202 0.01591 1.79457 A26 1.91211 -0.00014 -0.00035 -0.00005 -0.00111 1.91101 A27 1.78435 0.00006 -0.01158 0.00215 -0.00950 1.77485 A28 1.89787 0.00007 0.00156 0.00090 0.00224 1.90011 A29 1.91176 0.00008 0.00042 -0.00039 0.00036 1.91212 A30 1.95917 -0.00017 -0.00277 0.00008 -0.00287 1.95629 A31 1.87068 -0.00002 -0.00013 0.00009 -0.00006 1.87062 A32 1.90898 -0.00001 0.00149 -0.00025 0.00176 1.91073 A33 1.91322 0.00005 -0.00043 -0.00042 -0.00128 1.91195 A34 1.68197 0.00011 0.00095 0.00418 0.00571 1.68768 A35 1.87025 0.00004 -0.00085 0.00084 0.00014 1.87039 A36 1.91622 -0.00003 -0.00042 -0.00054 -0.00119 1.91503 A37 1.91362 -0.00004 -0.00034 -0.00024 -0.00105 1.91257 A38 1.90373 -0.00010 0.00018 -0.00002 -0.00013 1.90360 A39 1.91055 0.00002 0.00094 -0.00095 -0.00007 1.91048 A40 1.94780 0.00011 0.00041 0.00090 0.00223 1.95003 A41 1.90056 0.00002 0.00090 -0.00035 0.00067 1.90123 A42 1.91500 -0.00004 0.00022 -0.00040 -0.00032 1.91468 A43 1.95084 0.00003 -0.00097 0.00147 0.00053 1.95136 A44 1.87139 0.00001 -0.00011 -0.00013 -0.00024 1.87115 A45 1.91020 0.00001 0.00030 -0.00025 0.00023 1.91043 A46 1.91408 -0.00003 -0.00029 -0.00041 -0.00089 1.91319 A47 1.96379 -0.00013 -0.00097 0.00085 0.00011 1.96391 A48 1.90223 0.00012 0.00104 -0.00055 0.00057 1.90280 A49 1.91198 0.00003 0.00070 -0.00026 0.00023 1.91221 A50 1.91593 -0.00005 -0.00132 0.00054 -0.00119 1.91474 A51 1.90180 0.00006 0.00053 -0.00054 0.00026 1.90205 A52 1.86554 -0.00003 0.00008 -0.00010 0.00002 1.86556 A53 1.96153 0.00002 0.00017 0.00138 0.00287 1.96440 A54 1.91816 -0.00001 -0.00094 -0.00079 -0.00208 1.91609 A55 1.90142 -0.00003 0.00020 -0.00040 -0.00063 1.90079 A56 1.90436 0.00000 -0.00077 0.00019 -0.00124 1.90311 A57 1.91192 -0.00003 0.00046 -0.00060 -0.00027 1.91166 A58 1.86390 0.00004 0.00092 0.00016 0.00128 1.86518 D1 -0.00131 -0.00001 -0.00141 -0.00035 -0.00197 -0.00328 D2 3.13759 -0.00001 -0.00012 -0.00277 -0.00293 3.13466 D3 3.13638 0.00007 -0.00016 0.00054 0.00024 3.13663 D4 -0.00790 0.00007 0.00113 -0.00188 -0.00071 -0.00861 D5 -0.00095 0.00006 0.00243 0.00046 0.00282 0.00187 D6 -3.13942 -0.00001 0.00143 -0.00026 0.00104 -3.13838 D7 0.00288 -0.00004 -0.00015 0.00010 0.00033 0.00322 D8 1.94116 0.00013 -0.00934 0.01338 0.00392 1.94508 D9 -3.13822 0.00006 0.00149 -0.00097 0.00079 -3.13743 D10 -3.13570 -0.00004 -0.00160 0.00280 0.00140 -3.13430 D11 -1.19742 0.00013 -0.01079 0.01608 0.00499 -1.19243 D12 0.00638 0.00007 0.00004 0.00173 0.00186 0.00824 D13 -0.00356 0.00008 0.00167 0.00018 0.00141 -0.00215 D14 3.13924 0.00004 -0.00107 0.00308 0.00140 3.14064 D15 -1.91093 0.00000 -0.01842 0.01157 -0.00524 -1.91617 D16 1.23186 -0.00004 -0.02115 0.01447 -0.00525 1.22662 D17 3.13760 -0.00002 0.00018 0.00114 0.00099 3.13860 D18 -0.00279 -0.00006 -0.00255 0.00403 0.00099 -0.00180 D19 -0.08393 0.00020 0.00976 0.02447 0.03184 -0.05209 D20 1.88897 0.00004 0.00613 0.02402 0.03300 1.92198 D21 -2.33170 0.00010 0.01840 0.01752 0.03422 -2.29748 D22 -1.46308 0.00000 -0.02341 0.02314 -0.00018 -1.46326 D23 1.67906 0.00012 -0.02156 0.02194 0.00034 1.67940 D24 0.04358 -0.00003 0.00621 -0.00134 0.00297 0.04655 D25 0.00266 -0.00008 -0.00252 -0.00040 -0.00262 0.00004 D26 -3.13989 -0.00005 -0.00034 -0.00271 -0.00262 3.14068 D27 -1.24048 -0.00005 0.00377 -0.00943 -0.00568 -1.24616 D28 2.97493 0.00000 0.00472 -0.00867 -0.00368 2.97125 D29 1.81161 0.00012 -0.06481 0.00499 -0.06168 1.74993 D30 0.90748 0.00004 0.00304 -0.01039 -0.00716 0.90032 D31 -3.11261 -0.00001 -0.00039 0.00132 -0.00006 -3.11267 D32 -1.07351 0.00005 0.00060 0.00173 0.00135 -1.07216 D33 1.05603 0.00006 -0.00154 0.00097 -0.00194 1.05409 D34 -1.07569 0.00001 0.00074 0.00122 0.00195 -1.07374 D35 0.96342 0.00007 0.00173 0.00162 0.00336 0.96678 D36 3.09296 0.00009 -0.00041 0.00087 0.00006 3.09302 D37 -3.13316 0.00003 -0.01790 0.00436 -0.01333 3.13669 D38 -1.09406 0.00009 -0.01691 0.00477 -0.01192 -1.10598 D39 1.03548 0.00010 -0.01905 0.00401 -0.01522 1.02027 D40 1.04746 -0.00004 0.00191 0.00168 0.00365 1.05111 D41 3.08656 0.00002 0.00290 0.00208 0.00506 3.09162 D42 -1.06708 0.00003 0.00076 0.00133 0.00176 -1.06531 D43 -0.55128 0.00023 -0.05133 0.02341 -0.02990 -0.58118 D44 -0.45295 0.00003 0.02323 0.00763 0.03147 -0.42148 D45 -2.57563 0.00008 0.01361 0.00944 0.02368 -2.55195 D46 1.72984 0.00017 0.01359 0.00946 0.02283 1.75267 D47 -1.58038 0.00014 -0.01219 0.00077 -0.00919 -1.58958 D48 0.54900 0.00008 -0.01378 0.00163 -0.01023 0.53876 D49 2.58454 0.00013 -0.01271 0.00106 -0.00975 2.57479 D50 0.54442 -0.00003 -0.01777 -0.00277 -0.02051 0.52391 D51 2.67380 -0.00009 -0.01936 -0.00191 -0.02154 2.65226 D52 -1.57384 -0.00004 -0.01828 -0.00248 -0.02107 -1.59491 D53 2.66697 0.00000 -0.01638 -0.00208 -0.01802 2.64895 D54 -1.48684 -0.00006 -0.01797 -0.00122 -0.01905 -1.50589 D55 0.54870 -0.00002 -0.01689 -0.00179 -0.01858 0.53013 D56 -1.73956 0.00010 -0.00053 -0.00340 -0.00486 -1.74442 D57 0.38982 0.00004 -0.00212 -0.00253 -0.00590 0.38392 D58 2.42537 0.00008 -0.00104 -0.00311 -0.00542 2.41994 D59 0.46838 0.00003 0.01759 0.00347 0.02063 0.48900 D60 -1.65598 0.00002 0.01912 0.00285 0.02174 -1.63424 D61 2.59061 -0.00001 0.01843 0.00333 0.02174 2.61235 D62 -1.63977 0.00005 0.01641 0.00245 0.01848 -1.62129 D63 2.51905 0.00005 0.01794 0.00184 0.01959 2.53865 D64 0.48247 0.00002 0.01725 0.00232 0.01959 0.50205 D65 2.59709 0.00006 0.01594 0.00273 0.01826 2.61535 D66 0.47273 0.00005 0.01747 0.00212 0.01938 0.49210 D67 -1.56386 0.00002 0.01679 0.00260 0.01937 -1.54449 D68 -1.10349 0.00001 0.00210 0.00503 0.00709 -1.09641 D69 0.93983 0.00001 0.00261 0.00444 0.00701 0.94684 D70 3.06714 -0.00004 0.00173 0.00464 0.00601 3.07315 D71 3.13520 0.00004 0.00325 0.00434 0.00768 -3.14030 D72 -1.10466 0.00005 0.00376 0.00375 0.00761 -1.09705 D73 1.02265 -0.00001 0.00288 0.00394 0.00661 1.02925 D74 1.02203 0.00001 0.00165 0.00496 0.00642 1.02845 D75 3.06536 0.00001 0.00216 0.00437 0.00635 3.07170 D76 -1.09052 -0.00004 0.00128 0.00457 0.00535 -1.08518 D77 2.69562 -0.00006 -0.01948 -0.00646 -0.02583 2.66979 D78 -1.45536 -0.00006 -0.02110 -0.00641 -0.02743 -1.48279 D79 0.57938 -0.00002 -0.02018 -0.00644 -0.02675 0.55263 D80 -1.54061 -0.00003 -0.02015 -0.00613 -0.02632 -1.56692 D81 0.59160 -0.00002 -0.02177 -0.00608 -0.02792 0.56368 D82 2.62634 0.00001 -0.02086 -0.00612 -0.02724 2.59910 D83 0.56859 -0.00007 -0.01899 -0.00621 -0.02508 0.54351 D84 2.70080 -0.00007 -0.02061 -0.00616 -0.02668 2.67411 D85 -1.54764 -0.00003 -0.01969 -0.00620 -0.02601 -1.57365 D86 0.49069 0.00009 0.01801 0.00051 0.01879 0.50948 D87 -1.63091 0.00006 0.01828 0.00025 0.01883 -1.61208 D88 2.61475 0.00009 0.01863 0.00037 0.01933 2.63408 D89 -1.61625 0.00004 0.01730 0.00016 0.01745 -1.59881 D90 2.54533 0.00000 0.01757 -0.00009 0.01749 2.56282 D91 0.50781 0.00003 0.01791 0.00003 0.01799 0.52579 D92 2.61853 0.00003 0.01742 0.00071 0.01812 2.63665 D93 0.49693 0.00000 0.01770 0.00045 0.01816 0.51509 D94 -1.54060 0.00003 0.01804 0.00057 0.01866 -1.52194 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.109345 0.001800 NO RMS Displacement 0.022621 0.001200 NO Predicted change in Energy=-1.059067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517820 -1.344920 0.834315 2 6 0 1.515686 -0.663338 1.714162 3 6 0 1.644602 0.668095 1.538830 4 6 0 2.732036 0.898177 0.535432 5 8 0 3.235499 -0.355326 0.133563 6 1 0 0.835731 -1.229231 2.351607 7 1 0 -0.839313 1.401088 0.177236 8 8 0 3.236483 1.883589 0.030870 9 8 0 2.818417 -2.503740 0.617997 10 6 0 -1.834369 1.452758 -0.338415 11 6 0 -1.697613 0.874383 -1.729786 12 1 0 -2.112773 2.536502 -0.409078 13 1 0 1.102953 1.497923 1.998862 14 1 0 -2.686270 0.954576 -2.254986 15 1 0 -0.960256 1.480914 -2.317540 16 6 0 -1.688838 -1.294171 -0.439476 17 1 0 -1.797301 -2.390274 -0.648210 18 1 0 -0.893017 -1.183330 0.345841 19 6 0 -2.993574 -0.744709 0.097466 20 1 0 -3.787037 -0.857776 -0.688105 21 1 0 -3.319091 -1.344953 0.986435 22 6 0 -2.872057 0.716529 0.486390 23 1 0 -2.601162 0.797757 1.571784 24 1 0 -3.870899 1.211442 0.361904 25 6 0 -1.255032 -0.576395 -1.703504 26 1 0 -0.138426 -0.634338 -1.792326 27 1 0 -1.680405 -1.102419 -2.598187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497650 0.000000 3 C 2.304578 1.349102 0.000000 4 C 2.273039 2.303745 1.497417 0.000000 5 O 1.409048 2.356039 2.356505 1.409341 0.000000 6 H 2.268255 1.090372 2.216919 3.379398 3.382649 7 H 4.386645 3.488555 2.925927 3.624328 4.437453 8 O 3.403715 3.504490 2.507080 1.216588 2.241268 9 O 1.216559 2.507143 3.505184 3.404015 2.241499 10 C 5.305077 4.462489 4.030259 4.682224 5.403285 11 C 5.410157 4.954862 4.679403 4.975296 5.414781 12 H 6.168780 5.283260 4.626355 5.200806 6.104190 13 H 3.382274 2.218660 1.092533 2.270514 3.385502 14 H 6.474104 6.002352 5.764683 6.094888 6.518310 15 H 5.478736 5.194491 4.724146 4.702346 5.194617 16 C 4.395576 3.912171 4.344653 5.030006 5.045681 17 H 4.680909 4.420293 5.097397 5.720997 5.484638 18 H 3.449424 2.818607 3.360135 4.184450 4.216076 19 C 5.592733 4.791008 5.058283 5.972730 6.241336 20 H 6.504329 5.824738 6.065495 6.861394 7.088272 21 H 5.838893 4.936523 5.384771 6.469249 6.683518 22 C 5.781124 4.760646 4.637907 5.607250 6.210926 23 H 5.598116 4.370756 4.247872 5.433885 6.120841 24 H 6.897382 5.861630 5.665786 6.612639 7.280645 25 C 4.611461 4.400555 4.524308 4.804572 4.856805 26 H 3.802606 3.877162 3.996514 4.000826 3.894903 27 H 5.428257 5.385550 5.595115 5.769887 5.673334 6 7 8 9 10 6 H 0.000000 7 H 3.801610 0.000000 8 O 4.564984 4.106866 0.000000 9 O 2.925888 5.368514 4.446139 0.000000 10 C 4.643136 1.121919 5.102502 6.181992 0.000000 11 C 5.244120 2.156579 5.335140 6.108873 1.512989 12 H 5.522300 1.804059 5.406884 7.125697 1.121161 13 H 2.762826 2.664601 2.928085 4.567594 3.754033 14 H 6.196306 3.086475 6.416168 7.107431 2.155729 15 H 5.689587 2.498982 4.825951 6.226815 2.163748 16 C 3.764015 2.892481 5.880321 4.785045 2.752637 17 H 4.156895 3.996689 6.638225 4.787589 3.855676 18 H 2.648353 2.590468 5.153442 3.948708 2.881546 19 C 4.469843 3.041652 6.762100 6.094620 2.522421 20 H 5.545071 3.813182 7.573760 6.931604 3.045285 21 H 4.374886 3.787459 7.369677 6.256800 3.433193 22 C 4.583962 2.167082 6.235687 6.539797 1.516288 23 H 4.065592 2.326560 6.134456 6.417276 2.160059 24 H 5.662876 3.043120 7.146765 7.656051 2.167056 25 C 4.608841 2.760515 5.406781 5.069223 2.513277 26 H 4.298263 2.917769 4.588465 4.248205 3.057131 27 H 5.554051 3.831182 6.324870 5.704993 3.414558 11 12 13 14 15 11 C 0.000000 12 H 2.163161 0.000000 13 H 4.704763 4.149424 0.000000 14 H 1.122367 2.497752 5.722645 0.000000 15 H 1.121174 2.466736 4.784188 1.805566 0.000000 16 C 2.523411 3.854179 4.640623 3.057419 3.429148 17 H 3.440600 4.942653 5.525987 3.815759 4.298070 18 H 3.031466 3.986835 3.729007 3.814538 3.767800 19 C 2.764023 3.434929 5.042444 2.918225 3.862646 20 H 2.907088 3.795014 6.056493 2.636555 4.014376 21 H 3.864260 4.297482 5.353637 4.024315 4.946300 22 C 2.513101 2.165797 4.324217 2.757957 3.478691 23 H 3.423834 2.680592 3.793824 3.830928 4.276227 24 H 3.035119 2.332638 5.244131 2.883997 3.965334 25 C 1.517011 3.478704 4.854936 2.167129 2.167130 26 H 2.170533 3.983170 4.523347 3.038127 2.329280 27 H 2.159204 4.268593 5.970069 2.315336 2.696477 16 17 18 19 20 16 C 0.000000 17 H 1.121060 0.000000 18 H 1.123539 1.806261 0.000000 19 C 1.514118 2.166792 2.160190 0.000000 20 H 2.157474 2.511811 3.090369 1.122270 0.000000 21 H 2.166455 2.465889 2.514423 1.120947 1.805658 22 C 2.510010 3.477736 2.746965 1.516986 2.166810 23 H 3.041984 3.967128 2.888841 2.169517 3.042070 24 H 3.417850 4.276973 3.821384 2.160128 2.321899 25 C 1.516957 2.167455 2.167773 2.508854 2.742491 26 H 2.160870 2.672859 2.332928 3.425692 3.818585 27 H 2.167227 2.339796 3.048578 3.019754 2.854148 21 22 23 24 25 21 H 0.000000 22 C 2.167855 0.000000 23 H 2.334366 1.121633 0.000000 24 H 2.688808 1.121660 1.801993 0.000000 25 C 3.476607 3.013645 3.798404 3.782199 0.000000 26 H 4.282887 3.806590 4.408310 4.688173 1.121631 27 H 3.948877 3.774020 4.674091 4.349064 1.121651 26 27 26 H 0.000000 27 H 1.801725 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425720 1.126488 -0.067711 2 6 0 1.595792 0.663526 -1.225227 3 6 0 1.587259 -0.685533 -1.218643 4 6 0 2.407683 -1.146438 -0.053856 5 8 0 2.898710 -0.009476 0.618790 6 1 0 1.115221 1.369581 -1.903053 7 1 0 -1.181480 -1.327643 -0.523784 8 8 0 2.716743 -2.232501 0.398950 9 8 0 2.753480 2.213389 0.369593 10 6 0 -2.266748 -1.342317 -0.239740 11 6 0 -2.398716 -0.957453 1.217517 12 1 0 -2.630743 -2.392883 -0.384035 13 1 0 1.102228 -1.393203 -1.895087 14 1 0 -3.481904 -1.002112 1.508065 15 1 0 -1.854270 -1.703251 1.853438 16 6 0 -1.950747 1.342220 0.280271 17 1 0 -2.023748 2.409339 0.615985 18 1 0 -1.011546 1.249928 -0.329420 19 6 0 -3.141109 0.997686 -0.589720 20 1 0 -4.077912 1.091907 0.021027 21 1 0 -3.219024 1.733113 -1.432097 22 6 0 -3.041869 -0.408884 -1.149147 23 1 0 -2.545120 -0.381920 -2.154421 24 1 0 -4.076411 -0.812290 -1.307599 25 6 0 -1.858500 0.433412 1.491352 26 1 0 -0.787659 0.367174 1.818410 27 1 0 -2.431680 0.884717 2.343343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1399754 0.4040094 0.3594639 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 465.6572007191 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178488670474 A.U. after 12 cycles Convg = 0.7813D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188342 0.000124483 0.000204893 2 6 -0.000097169 0.000273970 -0.000316193 3 6 -0.000495619 0.000504372 0.000468740 4 6 0.000140999 0.000178902 0.000252116 5 8 0.000079549 0.000058941 -0.000039890 6 1 -0.000122963 -0.000029095 0.000078680 7 1 0.000667494 -0.000253233 0.000543016 8 8 -0.000033625 -0.000019154 -0.000019585 9 8 0.000018869 -0.000021392 -0.000049098 10 6 0.000150895 0.000420102 -0.000066238 11 6 -0.000423707 -0.000291909 -0.000156987 12 1 0.000019663 0.000178065 0.000006139 13 1 0.000435281 -0.001066966 -0.000879588 14 1 0.000017801 -0.000144670 0.000074634 15 1 -0.000012937 0.000018771 -0.000045713 16 6 -0.000102256 0.000465753 0.000200924 17 1 -0.000028926 0.000076954 0.000050380 18 1 -0.000113986 0.000029575 -0.000017592 19 6 0.000500108 -0.000030175 -0.000278022 20 1 0.000130137 0.000017756 -0.000015522 21 1 0.000025075 0.000001052 -0.000019161 22 6 -0.000276155 -0.000285516 -0.000007025 23 1 -0.000008200 0.000024756 -0.000021596 24 1 -0.000107666 -0.000082972 0.000043841 25 6 -0.000093641 -0.000094793 0.000126921 26 1 -0.000113002 -0.000011123 -0.000023806 27 1 0.000032322 -0.000042452 -0.000094266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066966 RMS 0.000260304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001246237 RMS 0.000150120 Search for a local minimum. Step number 36 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 34 35 36 DE= -2.64D-05 DEPred=-1.06D-05 R= 2.49D+00 SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.3872D+00 5.0837D-01 Trust test= 2.49D+00 RLast= 1.69D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00029 0.00143 0.00345 0.00386 0.00550 Eigenvalues --- 0.00874 0.00945 0.01081 0.01378 0.01831 Eigenvalues --- 0.01882 0.02273 0.03006 0.03303 0.03573 Eigenvalues --- 0.03683 0.04078 0.04240 0.04453 0.04538 Eigenvalues --- 0.04818 0.04965 0.05178 0.05243 0.05424 Eigenvalues --- 0.05716 0.05859 0.06472 0.07928 0.08175 Eigenvalues --- 0.08354 0.08524 0.08677 0.08947 0.09179 Eigenvalues --- 0.09935 0.11812 0.12149 0.13044 0.14317 Eigenvalues --- 0.15330 0.18450 0.19218 0.19767 0.21367 Eigenvalues --- 0.23621 0.24314 0.24647 0.25218 0.25713 Eigenvalues --- 0.27555 0.28116 0.29680 0.30075 0.30416 Eigenvalues --- 0.30786 0.30957 0.31109 0.31156 0.31254 Eigenvalues --- 0.31423 0.31485 0.32066 0.32952 0.33653 Eigenvalues --- 0.35432 0.39723 0.41745 0.44141 0.47702 Eigenvalues --- 0.49206 0.58442 0.79327 0.97034 0.98511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.74639212D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23414 0.47178 -0.78410 -0.01283 0.09101 Iteration 1 RMS(Cart)= 0.04260571 RMS(Int)= 0.00121068 Iteration 2 RMS(Cart)= 0.00085278 RMS(Int)= 0.00032573 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00032572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032572 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83015 -0.00015 -0.00016 0.00020 0.00010 2.83025 R2 2.66271 0.00010 0.00053 0.00026 0.00099 2.66371 R3 2.29896 0.00003 0.00001 -0.00005 -0.00003 2.29893 R4 2.54943 -0.00035 -0.00066 0.00033 -0.00048 2.54896 R5 2.06050 0.00014 0.00028 0.00050 0.00078 2.06128 R6 7.39293 0.00001 0.07195 0.00406 0.07612 7.46905 R7 2.82971 -0.00009 -0.00055 0.00066 -0.00006 2.82964 R8 5.52920 -0.00043 0.07250 0.00977 0.08286 5.61207 R9 7.61609 0.00004 0.08454 0.01222 0.09588 7.71196 R10 2.06459 -0.00125 -0.00220 -0.00066 -0.00306 2.06153 R11 2.66327 -0.00005 -0.00024 -0.00023 -0.00041 2.66286 R12 2.29902 -0.00002 0.00018 -0.00015 0.00004 2.29905 R13 2.12012 0.00044 -0.00001 0.00041 0.00100 2.12112 R14 2.85913 0.00023 -0.00032 0.00077 0.00045 2.85959 R15 2.11869 0.00017 0.00011 0.00021 0.00032 2.11901 R16 7.09409 -0.00002 0.08165 0.00461 0.08652 7.18061 R17 2.86537 0.00019 0.00000 -0.00013 -0.00013 2.86524 R18 2.12097 -0.00006 -0.00029 -0.00013 -0.00042 2.12054 R19 2.11871 0.00003 0.00016 -0.00013 0.00003 2.11874 R20 2.86674 -0.00013 0.00048 -0.00002 0.00047 2.86720 R21 2.11850 -0.00008 -0.00003 -0.00030 -0.00033 2.11817 R22 2.12318 -0.00009 -0.00009 -0.00030 -0.00039 2.12279 R23 2.86127 -0.00061 0.00009 -0.00022 -0.00014 2.86113 R24 2.86663 -0.00026 0.00110 -0.00133 -0.00026 2.86638 R25 2.12078 -0.00008 -0.00018 0.00008 -0.00010 2.12068 R26 2.11828 -0.00002 -0.00011 -0.00001 -0.00012 2.11816 R27 2.86669 -0.00026 0.00008 0.00029 0.00034 2.86702 R28 2.11958 -0.00002 0.00000 -0.00013 -0.00013 2.11944 R29 2.11963 0.00005 -0.00003 -0.00002 -0.00005 2.11958 R30 2.11958 -0.00011 -0.00019 -0.00012 -0.00031 2.11926 R31 2.11961 0.00008 0.00020 0.00005 0.00025 2.11987 A1 1.88953 0.00005 -0.00016 0.00026 0.00015 1.88968 A2 2.35082 0.00002 0.00069 0.00020 0.00087 2.35169 A3 2.04283 -0.00007 -0.00054 -0.00046 -0.00102 2.04181 A4 1.88478 -0.00006 -0.00019 -0.00007 -0.00058 1.88419 A5 2.12296 0.00008 -0.00038 0.00054 0.00032 2.12328 A6 2.27544 -0.00002 0.00057 -0.00047 0.00026 2.27570 A7 1.88401 0.00019 0.00060 -0.00027 0.00084 1.88485 A8 1.79937 -0.00020 -0.04643 -0.00646 -0.05250 1.74687 A9 2.27510 -0.00004 -0.00048 0.00118 0.00072 2.27581 A10 1.84022 0.00022 0.04537 0.00833 0.05434 1.89456 A11 2.12408 -0.00015 -0.00014 -0.00090 -0.00156 2.12252 A12 1.14262 -0.00009 0.00724 -0.00200 0.00539 1.14801 A13 1.89003 -0.00009 -0.00024 0.00031 -0.00023 1.88979 A14 2.35108 0.00004 -0.00005 -0.00040 -0.00030 2.35078 A15 2.04208 0.00004 0.00029 0.00009 0.00053 2.04261 A16 1.87643 -0.00008 -0.00001 -0.00022 -0.00017 1.87626 A17 2.93318 0.00011 0.03520 0.00649 0.04229 2.97546 A18 1.90170 0.00025 -0.00125 -0.00093 -0.00194 1.89976 A19 1.86892 -0.00002 -0.00097 0.00169 0.00113 1.87004 A20 0.20247 -0.00014 0.00136 0.00129 0.00492 0.20739 A21 1.91198 -0.00013 0.00157 -0.00024 0.00070 1.91268 A22 1.91134 0.00002 0.00006 0.00079 0.00085 1.91219 A23 2.10184 0.00010 0.00526 0.00056 0.00530 2.10714 A24 1.95680 -0.00020 0.00037 -0.00120 -0.00089 1.95590 A25 1.79457 0.00004 -0.02472 -0.00039 -0.02538 1.76919 A26 1.91101 0.00008 0.00014 0.00003 0.00023 1.91124 A27 1.77485 -0.00003 0.01791 0.00021 0.01852 1.79337 A28 1.90011 0.00003 0.00047 0.00007 0.00054 1.90065 A29 1.91212 0.00003 -0.00091 0.00052 -0.00038 1.91174 A30 1.95629 -0.00005 0.00017 -0.00060 -0.00046 1.95583 A31 1.87062 0.00001 -0.00005 0.00029 0.00023 1.87085 A32 1.91073 0.00003 0.00000 -0.00023 -0.00018 1.91055 A33 1.91195 -0.00005 0.00031 0.00001 0.00029 1.91223 A34 1.68768 0.00028 0.00355 0.00421 0.00717 1.69485 A35 1.87039 0.00002 -0.00040 0.00020 -0.00021 1.87018 A36 1.91503 -0.00007 0.00043 0.00008 0.00050 1.91553 A37 1.91257 -0.00006 0.00015 -0.00031 -0.00015 1.91242 A38 1.90360 -0.00003 0.00070 0.00044 0.00118 1.90478 A39 1.91048 0.00010 0.00136 0.00002 0.00140 1.91188 A40 1.95003 0.00003 -0.00217 -0.00041 -0.00262 1.94741 A41 1.90123 -0.00010 -0.00020 -0.00041 -0.00060 1.90063 A42 1.91468 -0.00004 0.00079 0.00002 0.00081 1.91549 A43 1.95136 0.00015 -0.00080 -0.00024 -0.00106 1.95031 A44 1.87115 0.00005 0.00003 0.00017 0.00020 1.87135 A45 1.91043 0.00006 -0.00025 0.00027 0.00002 1.91045 A46 1.91319 -0.00011 0.00046 0.00020 0.00067 1.91386 A47 1.96391 -0.00010 -0.00116 -0.00082 -0.00197 1.96194 A48 1.90280 0.00000 0.00015 -0.00055 -0.00039 1.90241 A49 1.91221 0.00013 0.00063 0.00057 0.00118 1.91338 A50 1.91474 -0.00001 0.00029 0.00026 0.00052 1.91525 A51 1.90205 0.00002 0.00010 0.00058 0.00071 1.90276 A52 1.86556 -0.00003 0.00006 0.00000 0.00006 1.86563 A53 1.96440 -0.00003 -0.00098 -0.00062 -0.00158 1.96281 A54 1.91609 -0.00003 0.00083 -0.00006 0.00075 1.91684 A55 1.90079 0.00005 -0.00022 0.00073 0.00052 1.90131 A56 1.90311 0.00002 0.00084 -0.00069 0.00013 1.90324 A57 1.91166 0.00002 -0.00076 0.00047 -0.00029 1.91136 A58 1.86518 -0.00003 0.00035 0.00023 0.00058 1.86576 D1 -0.00328 0.00002 -0.00032 0.00024 0.00000 -0.00329 D2 3.13466 0.00004 0.00027 0.00074 0.00108 3.13575 D3 3.13663 0.00001 -0.00012 0.00077 0.00067 3.13729 D4 -0.00861 0.00002 0.00047 0.00127 0.00175 -0.00686 D5 0.00187 -0.00002 0.00074 -0.00091 -0.00018 0.00169 D6 -3.13838 -0.00001 0.00058 -0.00134 -0.00072 -3.13910 D7 0.00322 -0.00001 -0.00021 0.00050 0.00018 0.00340 D8 1.94508 0.00021 0.03061 0.00686 0.03794 1.98303 D9 -3.13743 -0.00006 0.00257 -0.00117 0.00112 -3.13631 D10 -3.13430 -0.00003 -0.00086 -0.00007 -0.00103 -3.13533 D11 -1.19243 0.00020 0.02997 0.00630 0.03673 -1.15570 D12 0.00824 -0.00008 0.00192 -0.00173 -0.00009 0.00815 D13 -0.00215 0.00000 0.00068 -0.00108 -0.00030 -0.00245 D14 3.14064 -0.00004 -0.00046 -0.00026 -0.00064 3.14001 D15 -1.91617 0.00005 0.03250 0.00264 0.03481 -1.88136 D16 1.22662 0.00001 0.03136 0.00346 0.03448 1.26109 D17 3.13860 0.00005 -0.00181 0.00041 -0.00114 3.13746 D18 -0.00180 0.00001 -0.00295 0.00123 -0.00148 -0.00327 D19 -0.05209 0.00001 0.01679 0.01061 0.02870 -0.02340 D20 1.92198 0.00021 0.01780 0.01081 0.02678 1.94876 D21 -2.29748 -0.00003 0.00001 0.00660 0.00654 -2.29094 D22 -1.46326 0.00033 0.05019 0.01030 0.06048 -1.40278 D23 1.67940 0.00027 0.05330 0.00843 0.06153 1.74092 D24 0.04655 -0.00001 -0.00821 -0.00116 -0.00954 0.03701 D25 0.00004 0.00001 -0.00087 0.00121 0.00029 0.00033 D26 3.14068 0.00005 0.00004 0.00056 0.00056 3.14124 D27 -1.24616 0.00015 -0.01972 0.00567 -0.01376 -1.25992 D28 2.97125 0.00000 -0.01857 0.00429 -0.01435 2.95689 D29 1.74993 -0.00003 0.10711 0.01263 0.11922 1.86915 D30 0.90032 -0.00002 -0.01903 0.00342 -0.01566 0.88466 D31 -3.11267 -0.00014 0.00253 -0.00534 -0.00344 -3.11612 D32 -1.07216 -0.00009 0.00223 -0.00467 -0.00307 -1.07523 D33 1.05409 -0.00017 0.00210 -0.00470 -0.00328 1.05080 D34 -1.07374 -0.00001 0.00068 -0.00340 -0.00272 -1.07646 D35 0.96678 0.00004 0.00038 -0.00273 -0.00235 0.96443 D36 3.09302 -0.00004 0.00025 -0.00276 -0.00256 3.09047 D37 3.13669 -0.00016 0.03078 -0.00396 0.02737 -3.11912 D38 -1.10598 -0.00011 0.03047 -0.00329 0.02774 -1.07823 D39 1.02027 -0.00019 0.03034 -0.00332 0.02753 1.04780 D40 1.05111 -0.00002 0.00116 -0.00362 -0.00243 1.04868 D41 3.09162 0.00003 0.00085 -0.00294 -0.00205 3.08957 D42 -1.06531 -0.00005 0.00072 -0.00298 -0.00226 -1.06758 D43 -0.58118 -0.00004 0.11316 0.01998 0.13267 -0.44851 D44 -0.42148 0.00015 -0.02559 0.01243 -0.01323 -0.43471 D45 -2.55195 0.00002 -0.00810 0.01135 0.00334 -2.54861 D46 1.75267 -0.00007 -0.00649 0.01138 0.00537 1.75803 D47 -1.58958 0.00004 0.01635 0.00157 0.01812 -1.57146 D48 0.53876 -0.00005 0.01605 0.00097 0.01719 0.55595 D49 2.57479 -0.00001 0.01655 0.00098 0.01771 2.59249 D50 0.52391 0.00013 0.01610 -0.00057 0.01557 0.53948 D51 2.65226 0.00005 0.01580 -0.00117 0.01464 2.66689 D52 -1.59491 0.00008 0.01631 -0.00116 0.01516 -1.57975 D53 2.64895 0.00008 0.01653 -0.00035 0.01621 2.66516 D54 -1.50589 0.00000 0.01622 -0.00095 0.01529 -1.49061 D55 0.53013 0.00003 0.01673 -0.00094 0.01580 0.54593 D56 -1.74442 0.00015 -0.00299 -0.00068 -0.00382 -1.74824 D57 0.38392 0.00006 -0.00330 -0.00128 -0.00474 0.37918 D58 2.41994 0.00010 -0.00279 -0.00127 -0.00423 2.41572 D59 0.48900 0.00001 -0.02007 0.00375 -0.01632 0.47268 D60 -1.63424 0.00002 -0.02106 0.00511 -0.01594 -1.65019 D61 2.61235 0.00005 -0.02183 0.00445 -0.01737 2.59498 D62 -1.62129 -0.00002 -0.02078 0.00422 -0.01657 -1.63787 D63 2.53865 -0.00001 -0.02177 0.00558 -0.01620 2.52245 D64 0.50205 0.00002 -0.02254 0.00492 -0.01762 0.48443 D65 2.61535 -0.00002 -0.02090 0.00401 -0.01691 2.59844 D66 0.49210 0.00000 -0.02189 0.00536 -0.01653 0.47557 D67 -1.54449 0.00002 -0.02265 0.00470 -0.01796 -1.56245 D68 -1.09641 -0.00001 -0.00516 -0.00146 -0.00661 -1.10302 D69 0.94684 -0.00003 -0.00479 -0.00148 -0.00626 0.94058 D70 3.07315 -0.00010 -0.00419 -0.00137 -0.00556 3.06759 D71 -3.14030 0.00003 -0.00533 -0.00201 -0.00733 3.13555 D72 -1.09705 0.00000 -0.00496 -0.00203 -0.00698 -1.10403 D73 1.02925 -0.00007 -0.00436 -0.00192 -0.00628 1.02297 D74 1.02845 -0.00011 -0.00613 -0.00207 -0.00820 1.02025 D75 3.07170 -0.00013 -0.00576 -0.00209 -0.00785 3.06385 D76 -1.08518 -0.00020 -0.00517 -0.00198 -0.00715 -1.09233 D77 2.66979 0.00002 0.02084 -0.00202 0.01885 2.68864 D78 -1.48279 -0.00003 0.02184 -0.00300 0.01883 -1.46396 D79 0.55263 -0.00005 0.02230 -0.00286 0.01944 0.57207 D80 -1.56692 0.00006 0.02124 -0.00194 0.01932 -1.54760 D81 0.56368 0.00002 0.02223 -0.00293 0.01931 0.58299 D82 2.59910 0.00000 0.02270 -0.00278 0.01992 2.61902 D83 0.54351 0.00012 0.02165 -0.00164 0.02005 0.56357 D84 2.67411 0.00008 0.02265 -0.00262 0.02004 2.69416 D85 -1.57365 0.00006 0.02311 -0.00248 0.02065 -1.55300 D86 0.50948 -0.00005 -0.01378 0.00237 -0.01140 0.49808 D87 -1.61208 0.00003 -0.01339 0.00344 -0.00994 -1.62202 D88 2.63408 0.00006 -0.01368 0.00295 -0.01071 2.62337 D89 -1.59881 -0.00005 -0.01284 0.00285 -0.00998 -1.60879 D90 2.56282 0.00003 -0.01245 0.00392 -0.00852 2.55430 D91 0.52579 0.00006 -0.01274 0.00344 -0.00929 0.51650 D92 2.63665 -0.00008 -0.01300 0.00237 -0.01062 2.62603 D93 0.51509 0.00000 -0.01260 0.00344 -0.00916 0.50593 D94 -1.52194 0.00003 -0.01290 0.00296 -0.00993 -1.53187 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.246713 0.001800 NO RMS Displacement 0.042497 0.001200 NO Predicted change in Energy=-2.260322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564649 -1.327817 0.840387 2 6 0 1.536497 -0.646122 1.689690 3 6 0 1.694218 0.685638 1.545001 4 6 0 2.826883 0.916590 0.593219 5 8 0 3.327505 -0.337214 0.189500 6 1 0 0.821301 -1.212295 2.287816 7 1 0 -0.848896 1.364281 0.169650 8 8 0 3.367038 1.903087 0.129336 9 8 0 2.856449 -2.486918 0.613864 10 6 0 -1.845253 1.438057 -0.341936 11 6 0 -1.722077 0.865095 -1.737071 12 1 0 -2.104678 2.527145 -0.404912 13 1 0 1.148653 1.515359 1.996685 14 1 0 -2.710782 0.962807 -2.258725 15 1 0 -0.977282 1.463566 -2.323735 16 6 0 -1.723431 -1.302046 -0.446782 17 1 0 -1.834323 -2.399210 -0.647581 18 1 0 -0.921235 -1.187025 0.331119 19 6 0 -3.023646 -0.747108 0.095269 20 1 0 -3.820472 -0.858209 -0.687092 21 1 0 -3.348082 -1.344438 0.986511 22 6 0 -2.893719 0.714595 0.480407 23 1 0 -2.627198 0.797799 1.566659 24 1 0 -3.887986 1.216908 0.349366 25 6 0 -1.301596 -0.592629 -1.719389 26 1 0 -0.188086 -0.668673 -1.828912 27 1 0 -1.752660 -1.112408 -2.605263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497705 0.000000 3 C 2.303938 1.348850 0.000000 4 C 2.273151 2.304216 1.497383 0.000000 5 O 1.409574 2.356630 2.356106 1.409125 0.000000 6 H 2.268845 1.090784 2.217184 3.380261 3.383749 7 H 4.398814 3.470208 2.969777 3.727088 4.509746 8 O 3.404138 3.504861 2.506914 1.216607 2.241457 9 O 1.216542 2.507628 3.504697 3.403698 2.241251 10 C 5.338087 4.461786 4.080995 4.793255 5.494673 11 C 5.461517 4.964351 4.740810 5.111354 5.536741 12 H 6.181757 5.264517 4.650260 5.283034 6.169805 13 H 3.380195 2.217357 1.090915 2.268192 3.383096 14 H 6.533117 6.018140 5.826592 6.229081 6.644153 15 H 5.508971 5.184347 4.765417 4.824881 5.300033 16 C 4.477175 3.952452 4.427009 5.168104 5.181478 17 H 4.765804 4.460783 5.174390 5.853286 5.621122 18 H 3.525700 2.859849 3.438164 4.306074 4.335208 19 C 5.667580 4.831902 5.139331 6.102829 6.365062 20 H 6.582059 5.864401 6.146341 6.998317 7.220349 21 H 5.914560 4.984097 5.464239 6.587648 6.798029 22 C 5.839076 4.789649 4.709922 5.725279 6.316214 23 H 5.656942 4.408674 4.322926 5.541543 6.216375 24 H 6.953648 5.890022 5.733479 6.726003 7.382693 25 C 4.694764 4.436154 4.611411 4.966914 5.013749 26 H 3.890652 3.918579 4.093961 4.179691 4.067337 27 H 5.527934 5.429788 5.686706 5.943007 5.849761 6 7 8 9 10 6 H 0.000000 7 H 3.730272 0.000000 8 O 4.565678 4.250416 0.000000 9 O 2.927217 5.362708 4.446078 0.000000 10 C 4.588079 1.122448 5.254173 6.198788 0.000000 11 C 5.194616 2.155741 5.519058 6.142132 1.513229 12 H 5.458530 1.805371 5.533042 7.126816 1.121330 13 H 2.762610 2.711289 2.925501 4.565849 3.799815 14 H 6.154487 3.086228 6.597489 7.151673 2.156173 15 H 5.626858 2.498661 5.008379 6.239656 2.163689 16 C 3.736541 2.872995 6.042985 4.848112 2.744812 17 H 4.132513 3.975274 6.794669 4.858218 3.849436 18 H 2.620254 2.557434 5.289499 4.005067 2.863192 19 C 4.450537 3.032002 6.918492 6.153973 2.520854 20 H 5.524628 3.808377 7.742843 6.994745 3.048517 21 H 4.369738 3.774964 7.508263 6.319836 3.430094 22 C 4.558619 2.167940 6.382229 6.582699 1.516221 23 H 4.056192 2.331287 6.262462 6.462783 2.159654 24 H 5.642340 3.047964 7.290722 7.699070 2.167847 25 C 4.576939 2.757337 5.607364 5.130472 2.513290 26 H 4.273387 2.926401 4.804955 4.306084 3.065226 27 H 5.529690 3.827652 6.540837 5.787568 3.411172 11 12 13 14 15 11 C 0.000000 12 H 2.164126 0.000000 13 H 4.754458 4.168399 0.000000 14 H 1.122144 2.500228 5.771401 0.000000 15 H 1.121187 2.466597 4.815425 1.805549 0.000000 16 C 2.522171 3.848351 4.707140 3.063912 3.424660 17 H 3.443149 4.939733 5.586962 3.829768 4.297098 18 H 3.021582 3.967032 3.789648 3.812026 3.751936 19 C 2.765999 3.437356 5.112946 2.926257 3.863452 20 H 2.911270 3.805811 6.126067 2.649064 4.019075 21 H 3.865725 4.297821 5.423976 4.032504 4.946039 22 C 2.512489 2.166037 4.391025 2.756432 3.478059 23 H 3.426136 2.674091 3.867412 3.829854 4.277924 24 H 3.027895 2.337914 5.307586 2.872719 3.959609 25 C 1.517259 3.479337 4.925094 2.167041 2.167568 26 H 2.171177 3.989281 4.603484 3.034874 2.326827 27 H 2.159910 4.267529 6.041581 2.311839 2.704831 16 17 18 19 20 16 C 0.000000 17 H 1.120887 0.000000 18 H 1.123333 1.805818 0.000000 19 C 1.514045 2.166969 2.160852 0.000000 20 H 2.156924 2.514167 3.090380 1.122214 0.000000 21 H 2.166937 2.464603 2.518711 1.120881 1.805691 22 C 2.509201 3.477134 2.743927 1.517164 2.166941 23 H 3.046323 3.968927 2.894201 2.169999 3.040667 24 H 3.415300 4.276417 3.818486 2.160789 2.320541 25 C 1.516821 2.167097 2.168540 2.506452 2.735125 26 H 2.160724 2.664657 2.339216 3.427685 3.812336 27 H 2.166993 2.344151 3.052732 3.006945 2.831933 21 22 23 24 25 21 H 0.000000 22 C 2.168456 0.000000 23 H 2.333543 1.121562 0.000000 24 H 2.694057 1.121631 1.801955 0.000000 25 C 3.474941 3.013767 3.806393 3.774067 0.000000 26 H 4.285889 3.816652 4.430544 4.689304 1.121465 27 H 3.937010 3.763151 4.671043 4.326102 1.121784 26 27 26 H 0.000000 27 H 1.802086 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432772 1.145035 -0.080391 2 6 0 1.583547 0.635111 -1.203741 3 6 0 1.629607 -0.712762 -1.181140 4 6 0 2.506180 -1.126569 -0.039850 5 8 0 2.973858 0.037082 0.602665 6 1 0 1.053121 1.313051 -1.873709 7 1 0 -1.190582 -1.317868 -0.474067 8 8 0 2.872558 -2.194141 0.414231 9 8 0 2.731486 2.248981 0.334395 10 6 0 -2.278572 -1.361700 -0.201584 11 6 0 -2.438035 -0.940987 1.243211 12 1 0 -2.606500 -2.427376 -0.320666 13 1 0 1.152824 -1.447438 -1.831544 14 1 0 -3.522177 -1.010169 1.524381 15 1 0 -1.878067 -1.652203 1.904776 16 6 0 -2.028932 1.336048 0.238674 17 1 0 -2.119825 2.413371 0.534480 18 1 0 -1.081039 1.234467 -0.355513 19 6 0 -3.204386 0.943324 -0.631043 20 1 0 -4.148271 1.040145 -0.031818 21 1 0 -3.287333 1.649788 -1.497301 22 6 0 -3.074351 -0.478906 -1.143039 23 1 0 -2.577053 -0.475560 -2.148317 24 1 0 -4.099469 -0.910399 -1.287965 25 6 0 -1.942714 0.472953 1.483014 26 1 0 -0.879332 0.448332 1.838396 27 1 0 -2.550213 0.937208 2.303874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1458464 0.3900266 0.3479148 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 463.6798008774 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178520753429 A.U. after 13 cycles Convg = 0.8864D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017063 0.000216058 -0.000078766 2 6 0.000033461 -0.000131871 -0.000217540 3 6 -0.000079611 0.000206317 0.000147917 4 6 0.000145906 0.000052210 0.000179359 5 8 -0.000100257 -0.000145206 0.000123116 6 1 0.000017568 0.000099828 -0.000128478 7 1 0.000242232 -0.000090573 0.000518759 8 8 -0.000026194 -0.000051400 -0.000015151 9 8 -0.000048376 -0.000012879 0.000040636 10 6 0.000396100 0.000544556 -0.000164540 11 6 -0.000263669 -0.000214217 -0.000166973 12 1 0.000080954 -0.000003592 0.000008500 13 1 -0.000218387 -0.000251012 -0.000362504 14 1 -0.000075429 -0.000083630 0.000041872 15 1 -0.000049759 0.000005282 -0.000056942 16 6 -0.000170433 0.000234171 0.000093977 17 1 -0.000057857 -0.000045240 0.000022594 18 1 -0.000100467 0.000079480 -0.000037943 19 6 0.000364547 -0.000006748 -0.000044936 20 1 0.000049846 -0.000000553 0.000000885 21 1 0.000048809 0.000016723 -0.000009756 22 6 -0.000139949 -0.000348909 0.000033150 23 1 -0.000023809 0.000009210 0.000023431 24 1 -0.000036694 -0.000060540 -0.000019517 25 6 -0.000019135 -0.000027341 0.000120594 26 1 -0.000048337 0.000002959 -0.000025922 27 1 0.000096003 0.000006915 -0.000025824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544556 RMS 0.000156733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000451541 RMS 0.000088552 Search for a local minimum. Step number 37 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -3.21D-05 DEPred=-2.26D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 2.3872D+00 9.3487D-01 Trust test= 1.42D+00 RLast= 3.12D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00021 0.00133 0.00351 0.00357 0.00550 Eigenvalues --- 0.00840 0.00927 0.01082 0.01379 0.01834 Eigenvalues --- 0.01896 0.02294 0.02952 0.03290 0.03549 Eigenvalues --- 0.03712 0.04044 0.04239 0.04450 0.04566 Eigenvalues --- 0.04830 0.04962 0.05183 0.05253 0.05424 Eigenvalues --- 0.05698 0.05893 0.06486 0.07919 0.08163 Eigenvalues --- 0.08336 0.08505 0.08668 0.08958 0.09326 Eigenvalues --- 0.09927 0.11817 0.12134 0.13476 0.14316 Eigenvalues --- 0.15409 0.18483 0.19245 0.19693 0.21403 Eigenvalues --- 0.23771 0.24487 0.24663 0.25249 0.25706 Eigenvalues --- 0.27899 0.28172 0.29657 0.30070 0.30400 Eigenvalues --- 0.30763 0.30982 0.31109 0.31156 0.31245 Eigenvalues --- 0.31424 0.31476 0.32065 0.33033 0.33638 Eigenvalues --- 0.35434 0.39742 0.41487 0.44513 0.46182 Eigenvalues --- 0.50269 0.58153 0.79096 0.97143 0.98522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.78850112D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55805 -0.30985 -0.15418 -0.08375 -0.01026 Iteration 1 RMS(Cart)= 0.04381821 RMS(Int)= 0.00143137 Iteration 2 RMS(Cart)= 0.00097893 RMS(Int)= 0.00035044 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00035043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83025 -0.00020 -0.00005 -0.00060 -0.00057 2.82968 R2 2.66371 -0.00019 0.00086 -0.00022 0.00086 2.66457 R3 2.29893 -0.00001 -0.00001 -0.00005 -0.00006 2.29887 R4 2.54896 -0.00009 -0.00018 0.00006 -0.00021 2.54875 R5 2.06128 -0.00013 0.00054 -0.00041 0.00013 2.06141 R6 7.46905 -0.00007 0.05044 0.01259 0.06345 7.53251 R7 2.82964 -0.00002 0.00005 0.00006 -0.00007 2.82957 R8 5.61207 -0.00022 0.05900 0.01818 0.07767 5.68974 R9 7.71196 0.00002 0.06671 0.02033 0.08596 7.79792 R10 2.06153 -0.00021 -0.00110 0.00045 -0.00074 2.06079 R11 2.66286 0.00003 -0.00042 -0.00033 -0.00067 2.66219 R12 2.29905 -0.00005 0.00011 -0.00002 0.00009 2.29914 R13 2.12112 0.00025 -0.00079 0.00044 0.00017 2.12129 R14 2.85959 0.00022 0.00020 0.00046 0.00060 2.86018 R15 2.11901 -0.00002 0.00025 -0.00056 -0.00031 2.11870 R16 7.18061 -0.00015 0.05796 0.01365 0.07184 7.25245 R17 2.86524 0.00024 -0.00035 0.00031 -0.00007 2.86517 R18 2.12054 0.00004 -0.00032 0.00020 -0.00012 2.12042 R19 2.11874 0.00000 0.00004 -0.00012 -0.00008 2.11866 R20 2.86720 -0.00003 0.00039 -0.00012 0.00026 2.86747 R21 2.11817 0.00005 -0.00023 0.00044 0.00021 2.11838 R22 2.12279 -0.00009 -0.00023 0.00001 -0.00022 2.12257 R23 2.86113 -0.00045 0.00010 -0.00049 -0.00031 2.86082 R24 2.86638 -0.00008 0.00016 0.00032 0.00045 2.86683 R25 2.12068 -0.00004 -0.00005 0.00012 0.00006 2.12074 R26 2.11816 -0.00003 -0.00013 -0.00006 -0.00019 2.11797 R27 2.86702 -0.00021 0.00019 -0.00028 -0.00016 2.86686 R28 2.11944 0.00002 -0.00006 0.00011 0.00005 2.11949 R29 2.11958 0.00001 -0.00003 -0.00002 -0.00005 2.11953 R30 2.11926 -0.00005 -0.00015 0.00007 -0.00007 2.11919 R31 2.11987 -0.00002 0.00015 -0.00011 0.00004 2.11990 A1 1.88968 0.00001 -0.00009 -0.00027 -0.00030 1.88938 A2 2.35169 -0.00008 0.00101 0.00024 0.00122 2.35291 A3 2.04181 0.00007 -0.00092 0.00003 -0.00092 2.04090 A4 1.88419 0.00008 -0.00008 0.00058 0.00014 1.88433 A5 2.12328 0.00000 -0.00017 -0.00011 -0.00010 2.12318 A6 2.27570 -0.00008 0.00026 -0.00047 -0.00003 2.27567 A7 1.88485 -0.00007 0.00022 -0.00063 0.00014 1.88499 A8 1.74687 -0.00011 -0.03585 -0.01218 -0.04774 1.69913 A9 2.27581 0.00002 0.00025 0.00033 0.00048 2.27629 A10 1.89456 0.00023 0.03801 0.01510 0.05370 1.94826 A11 2.12252 0.00004 -0.00048 0.00030 -0.00062 2.12190 A12 1.14801 -0.00010 0.00284 -0.00120 0.00190 1.14991 A13 1.88979 -0.00004 0.00004 0.00019 -0.00010 1.88969 A14 2.35078 0.00004 -0.00042 -0.00037 -0.00062 2.35016 A15 2.04261 0.00000 0.00038 0.00018 0.00072 2.04333 A16 1.87626 0.00001 -0.00009 0.00013 0.00012 1.87638 A17 2.97546 0.00000 0.02820 0.00679 0.03586 3.01132 A18 1.89976 0.00024 -0.00380 0.00035 -0.00332 1.89644 A19 1.87004 -0.00003 0.00207 0.00051 0.00317 1.87321 A20 0.20739 -0.00003 0.00362 0.00204 0.00785 0.21524 A21 1.91268 -0.00015 0.00076 0.00026 0.00019 1.91287 A22 1.91219 0.00000 0.00055 0.00009 0.00066 1.91285 A23 2.10714 0.00021 0.00206 0.00240 0.00385 2.11099 A24 1.95590 -0.00018 0.00055 -0.00149 -0.00087 1.95504 A25 1.76919 -0.00001 -0.01513 -0.00167 -0.01700 1.75218 A26 1.91124 0.00011 -0.00007 0.00037 0.00034 1.91158 A27 1.79337 -0.00013 0.01126 0.00026 0.01187 1.80525 A28 1.90065 0.00002 0.00086 -0.00005 0.00083 1.90148 A29 1.91174 0.00003 -0.00032 0.00022 0.00001 1.91175 A30 1.95583 -0.00006 -0.00079 -0.00051 -0.00151 1.95432 A31 1.87085 0.00000 0.00008 0.00016 0.00020 1.87105 A32 1.91055 0.00002 0.00030 -0.00019 0.00028 1.91083 A33 1.91223 -0.00002 -0.00009 0.00040 0.00027 1.91251 A34 1.69485 0.00013 0.00592 0.00367 0.00891 1.70376 A35 1.87018 0.00004 -0.00005 -0.00015 -0.00021 1.86997 A36 1.91553 -0.00006 0.00018 -0.00062 -0.00045 1.91508 A37 1.91242 0.00000 -0.00026 0.00009 -0.00015 1.91227 A38 1.90478 -0.00005 0.00070 -0.00025 0.00050 1.90528 A39 1.91188 0.00001 0.00091 -0.00024 0.00071 1.91260 A40 1.94741 0.00006 -0.00142 0.00111 -0.00039 1.94702 A41 1.90063 -0.00007 -0.00017 -0.00023 -0.00032 1.90031 A42 1.91549 -0.00001 0.00052 -0.00021 0.00031 1.91580 A43 1.95031 0.00008 -0.00073 0.00081 -0.00005 1.95026 A44 1.87135 0.00003 0.00006 0.00004 0.00008 1.87143 A45 1.91045 0.00003 0.00007 -0.00014 -0.00002 1.91043 A46 1.91386 -0.00006 0.00028 -0.00030 0.00001 1.91387 A47 1.96194 0.00002 -0.00124 0.00052 -0.00080 1.96114 A48 1.90241 -0.00003 -0.00013 0.00008 0.00002 1.90242 A49 1.91338 0.00006 0.00079 -0.00028 0.00048 1.91387 A50 1.91525 -0.00002 0.00006 0.00029 0.00026 1.91552 A51 1.90276 -0.00003 0.00052 -0.00066 0.00001 1.90277 A52 1.86563 0.00000 0.00006 0.00003 0.00008 1.86570 A53 1.96281 0.00001 -0.00040 -0.00009 -0.00050 1.96231 A54 1.91684 -0.00004 0.00012 -0.00009 0.00001 1.91685 A55 1.90131 0.00003 0.00012 -0.00010 0.00004 1.90135 A56 1.90324 0.00004 -0.00010 0.00056 0.00042 1.90366 A57 1.91136 0.00000 -0.00035 0.00010 -0.00021 1.91116 A58 1.86576 -0.00003 0.00066 -0.00038 0.00028 1.86603 D1 -0.00329 0.00004 -0.00052 -0.00001 -0.00048 -0.00376 D2 3.13575 0.00002 -0.00024 0.00008 -0.00006 3.13569 D3 3.13729 0.00001 0.00034 -0.00034 0.00000 3.13729 D4 -0.00686 -0.00002 0.00063 -0.00025 0.00041 -0.00645 D5 0.00169 -0.00004 0.00065 0.00000 0.00061 0.00230 D6 -3.13910 -0.00001 -0.00004 0.00026 0.00024 -3.13886 D7 0.00340 -0.00003 0.00018 0.00002 0.00014 0.00354 D8 1.98303 0.00016 0.02696 0.01122 0.03878 2.02181 D9 -3.13631 -0.00008 0.00097 -0.00078 -0.00011 -3.13642 D10 -3.13533 0.00000 -0.00014 -0.00008 -0.00032 -3.13565 D11 -1.15570 0.00019 0.02664 0.01111 0.03831 -1.11739 D12 0.00815 -0.00005 0.00065 -0.00088 -0.00058 0.00757 D13 -0.00245 0.00001 0.00022 -0.00002 0.00024 -0.00221 D14 3.14001 -0.00004 -0.00010 -0.00067 -0.00079 3.13922 D15 -1.88136 0.00006 0.02384 0.00746 0.03122 -1.85014 D16 1.26109 0.00002 0.02353 0.00681 0.03019 1.29129 D17 3.13746 0.00005 -0.00049 0.00069 0.00047 3.13792 D18 -0.00327 0.00001 -0.00080 0.00004 -0.00056 -0.00383 D19 -0.02340 0.00008 0.02544 0.01702 0.04380 0.02040 D20 1.94876 0.00004 0.02485 0.01603 0.03914 1.98789 D21 -2.29094 -0.00001 0.01079 0.01114 0.02167 -2.26927 D22 -1.40278 0.00027 0.04214 0.01752 0.05971 -1.34306 D23 1.74092 0.00022 0.04302 0.01663 0.05943 1.80035 D24 0.03701 0.00000 -0.00613 -0.00118 -0.00765 0.02936 D25 0.00033 0.00002 -0.00054 0.00002 -0.00053 -0.00020 D26 3.14124 0.00005 -0.00029 0.00053 0.00029 3.14153 D27 -1.25992 0.00014 -0.01254 0.00102 -0.01112 -1.27104 D28 2.95689 0.00002 -0.01231 0.00045 -0.01188 2.94501 D29 1.86915 -0.00002 0.07208 0.00689 0.07818 1.94732 D30 0.88466 -0.00002 -0.01383 -0.00043 -0.01421 0.87045 D31 -3.11612 -0.00010 -0.00139 -0.00420 -0.00641 -3.12253 D32 -1.07523 -0.00007 -0.00098 -0.00391 -0.00568 -1.08092 D33 1.05080 -0.00011 -0.00185 -0.00359 -0.00634 1.04446 D34 -1.07646 0.00001 -0.00076 -0.00334 -0.00413 -1.08059 D35 0.96443 0.00003 -0.00036 -0.00305 -0.00341 0.96102 D36 3.09047 0.00000 -0.00122 -0.00273 -0.00407 3.08640 D37 -3.11912 -0.00014 0.01795 -0.00283 0.01570 -3.10342 D38 -1.07823 -0.00011 0.01835 -0.00253 0.01642 -1.06181 D39 1.04780 -0.00015 0.01749 -0.00221 0.01576 1.06357 D40 1.04868 0.00003 -0.00010 -0.00380 -0.00383 1.04486 D41 3.08957 0.00006 0.00030 -0.00351 -0.00310 3.08647 D42 -1.06758 0.00002 -0.00056 -0.00319 -0.00376 -1.07134 D43 -0.44851 -0.00003 0.08727 0.01882 0.10531 -0.34320 D44 -0.43471 0.00014 -0.00548 0.01238 0.00668 -0.42803 D45 -2.54861 0.00002 0.00508 0.01220 0.01736 -2.53125 D46 1.75803 -0.00006 0.00632 0.01228 0.01904 1.77707 D47 -1.57146 0.00000 0.01093 0.00097 0.01231 -1.55915 D48 0.55595 -0.00004 0.01010 0.00174 0.01212 0.56808 D49 2.59249 -0.00002 0.01055 0.00166 0.01250 2.60499 D50 0.53948 0.00008 0.00701 0.00061 0.00768 0.54716 D51 2.66689 0.00005 0.00618 0.00138 0.00749 2.67438 D52 -1.57975 0.00007 0.00662 0.00130 0.00787 -1.57189 D53 2.66516 0.00005 0.00803 -0.00001 0.00817 2.67333 D54 -1.49061 0.00002 0.00719 0.00076 0.00798 -1.48263 D55 0.54593 0.00004 0.00764 0.00068 0.00836 0.55429 D56 -1.74824 0.00003 -0.00386 -0.00164 -0.00548 -1.75372 D57 0.37918 -0.00001 -0.00470 -0.00087 -0.00567 0.37351 D58 2.41572 0.00001 -0.00425 -0.00095 -0.00529 2.41043 D59 0.47268 0.00004 -0.00856 0.00603 -0.00258 0.47010 D60 -1.65019 0.00001 -0.00824 0.00545 -0.00278 -1.65297 D61 2.59498 0.00006 -0.00917 0.00603 -0.00315 2.59183 D62 -1.63787 0.00003 -0.00934 0.00657 -0.00282 -1.64069 D63 2.52245 0.00000 -0.00902 0.00599 -0.00303 2.51942 D64 0.48443 0.00005 -0.00995 0.00656 -0.00339 0.48104 D65 2.59844 0.00003 -0.00955 0.00625 -0.00339 2.59505 D66 0.47557 0.00000 -0.00924 0.00567 -0.00360 0.47198 D67 -1.56245 0.00005 -0.01017 0.00624 -0.00396 -1.56640 D68 -1.10302 -0.00002 -0.00339 0.00315 -0.00023 -1.10325 D69 0.94058 -0.00002 -0.00312 0.00294 -0.00015 0.94043 D70 3.06759 -0.00005 -0.00290 0.00296 0.00004 3.06763 D71 3.13555 0.00000 -0.00384 0.00383 -0.00001 3.13554 D72 -1.10403 -0.00001 -0.00357 0.00363 0.00007 -1.10396 D73 1.02297 -0.00004 -0.00335 0.00364 0.00026 1.02323 D74 1.02025 -0.00002 -0.00455 0.00358 -0.00099 1.01926 D75 3.06385 -0.00003 -0.00428 0.00337 -0.00091 3.06295 D76 -1.09233 -0.00006 -0.00405 0.00339 -0.00072 -1.09304 D77 2.68864 0.00000 0.00912 -0.00578 0.00337 2.69201 D78 -1.46396 -0.00002 0.00893 -0.00557 0.00335 -1.46061 D79 0.57207 -0.00004 0.00948 -0.00566 0.00380 0.57587 D80 -1.54760 0.00005 0.00944 -0.00605 0.00344 -1.54416 D81 0.58299 0.00004 0.00926 -0.00583 0.00342 0.58641 D82 2.61902 0.00002 0.00980 -0.00592 0.00387 2.62289 D83 0.56357 0.00004 0.01002 -0.00579 0.00430 0.56786 D84 2.69416 0.00002 0.00983 -0.00558 0.00427 2.69843 D85 -1.55300 0.00000 0.01038 -0.00567 0.00473 -1.54827 D86 0.49808 -0.00007 -0.00462 -0.00088 -0.00544 0.49264 D87 -1.62202 -0.00003 -0.00367 -0.00153 -0.00511 -1.62712 D88 2.62337 0.00000 -0.00407 -0.00135 -0.00535 2.61802 D89 -1.60879 -0.00005 -0.00398 -0.00102 -0.00499 -1.61377 D90 2.55430 -0.00001 -0.00302 -0.00167 -0.00465 2.54965 D91 0.51650 0.00002 -0.00343 -0.00150 -0.00490 0.51160 D92 2.62603 -0.00006 -0.00425 -0.00081 -0.00508 2.62095 D93 0.50593 -0.00003 -0.00330 -0.00146 -0.00474 0.50119 D94 -1.53187 0.00000 -0.00370 -0.00129 -0.00499 -1.53686 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.224242 0.001800 NO RMS Displacement 0.043773 0.001200 NO Predicted change in Energy=-1.596036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.616228 -1.306580 0.828995 2 6 0 1.557883 -0.636033 1.649046 3 6 0 1.736963 0.697068 1.549682 4 6 0 2.914738 0.940552 0.657714 5 8 0 3.419109 -0.307294 0.241634 6 1 0 0.809702 -1.209726 2.197737 7 1 0 -0.857511 1.331879 0.160036 8 8 0 3.485702 1.933386 0.247193 9 8 0 2.906222 -2.462017 0.582494 10 6 0 -1.853657 1.425594 -0.348887 11 6 0 -1.740881 0.849173 -1.743819 12 1 0 -2.094835 2.518691 -0.412038 13 1 0 1.180862 1.520649 1.998794 14 1 0 -2.728954 0.958566 -2.264208 15 1 0 -0.989162 1.436719 -2.332609 16 6 0 -1.765207 -1.312930 -0.445546 17 1 0 -1.887917 -2.409927 -0.640935 18 1 0 -0.960455 -1.202843 0.330256 19 6 0 -3.058795 -0.742503 0.095827 20 1 0 -3.857642 -0.849144 -0.685140 21 1 0 -3.388155 -1.332243 0.990186 22 6 0 -2.913536 0.719520 0.473868 23 1 0 -2.649687 0.805605 1.560573 24 1 0 -3.901493 1.232464 0.336646 25 6 0 -1.339218 -0.613948 -1.722820 26 1 0 -0.227322 -0.704825 -1.836938 27 1 0 -1.801191 -1.131039 -2.604662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497401 0.000000 3 C 2.303714 1.348740 0.000000 4 C 2.273334 2.304216 1.497346 0.000000 5 O 1.410030 2.356489 2.355705 1.408770 0.000000 6 H 2.268561 1.090853 2.217126 3.380317 3.383745 7 H 4.413143 3.453108 3.010879 3.825007 4.580723 8 O 3.404681 3.504795 2.506601 1.216654 2.241676 9 O 1.216509 2.507941 3.504630 3.403411 2.240998 10 C 5.369549 4.458772 4.126483 4.897560 5.581548 11 C 5.500095 4.959759 4.792252 5.239322 5.648446 12 H 6.194108 5.248114 4.674327 5.360104 6.230334 13 H 3.379634 2.217148 1.090521 2.267451 3.382120 14 H 6.577976 6.019408 5.878652 6.355251 6.758723 15 H 5.524516 5.161135 4.801148 4.942535 5.394550 16 C 4.563055 3.986030 4.504023 5.310109 5.325473 17 H 4.864709 4.501583 5.252806 5.998141 5.776203 18 H 3.612778 2.898708 3.517488 4.440551 4.471068 19 C 5.749922 4.872119 5.213957 6.231491 6.494144 20 H 6.664297 5.900996 6.219711 7.132419 7.355517 21 H 6.006601 5.038065 5.540575 6.708397 6.924572 22 C 5.899956 4.817899 4.773365 5.835360 6.419554 23 H 5.720699 4.448572 4.388006 5.638811 6.309393 24 H 7.012121 5.917640 5.792261 6.830029 7.481383 25 C 4.757842 4.445578 4.678773 5.116596 5.157014 26 H 3.943993 3.917112 4.158474 4.336253 4.216035 27 H 5.597715 5.442650 5.754918 6.097096 6.002624 6 7 8 9 10 6 H 0.000000 7 H 3.659450 0.000000 8 O 4.565605 4.385533 0.000000 9 O 2.927906 5.360765 4.446098 0.000000 10 C 4.530307 1.122538 5.396473 6.215902 0.000000 11 C 5.126441 2.153604 5.697088 6.162084 1.513544 12 H 5.398921 1.807419 5.649740 7.127911 1.121167 13 H 2.762659 2.751660 2.924166 4.565567 3.837831 14 H 6.093647 3.085227 6.773430 7.180481 2.157016 15 H 5.546496 2.498320 5.189072 6.234741 2.163938 16 C 3.691579 2.861059 6.212126 4.919301 2.741657 17 H 4.095814 3.962878 6.966270 4.948056 3.846777 18 H 2.573128 2.542516 5.441612 4.074351 2.857924 19 C 4.427368 3.025365 7.072039 6.226957 2.520074 20 H 5.497736 3.804205 7.907998 7.068106 3.050158 21 H 4.369805 3.767075 7.646325 6.407947 3.428333 22 C 4.533896 2.168113 6.517292 6.633517 1.516183 23 H 4.053999 2.334602 6.374940 6.519365 2.159651 24 H 5.623460 3.050722 7.420913 7.749491 2.168153 25 C 4.510386 2.750169 5.800837 5.172388 2.512384 26 H 4.196301 2.921165 5.009022 4.331336 3.065607 27 H 5.466808 3.821001 6.743516 5.838596 3.409934 11 12 13 14 15 11 C 0.000000 12 H 2.164767 0.000000 13 H 4.795270 4.187886 0.000000 14 H 1.122078 2.503325 5.811695 0.000000 15 H 1.121145 2.466124 4.845318 1.805598 0.000000 16 C 2.522062 3.845920 4.762699 3.065296 3.424007 17 H 3.443793 4.938268 5.642252 3.832637 4.297233 18 H 3.020202 3.960762 3.845344 3.811893 3.749529 19 C 2.766699 3.438391 5.168930 2.927831 3.863895 20 H 2.913033 3.811088 6.181097 2.652397 4.020884 21 H 3.866118 4.297512 5.480165 4.034034 4.946037 22 C 2.511984 2.166130 4.441993 2.754683 3.477629 23 H 3.427365 2.670903 3.921280 3.828660 4.279313 24 H 3.023820 2.340710 5.355009 2.866062 3.955794 25 C 1.517398 3.478870 4.975714 2.167318 2.167860 26 H 2.171277 3.988609 4.652801 3.034402 2.326436 27 H 2.160076 4.267828 6.092282 2.311515 2.706804 16 17 18 19 20 16 C 0.000000 17 H 1.120998 0.000000 18 H 1.123216 1.805672 0.000000 19 C 1.513882 2.166581 2.160995 0.000000 20 H 2.156568 2.513526 3.090280 1.122247 0.000000 21 H 2.166947 2.464279 2.519123 1.120781 1.805691 22 C 2.508951 3.476797 2.744199 1.517078 2.166875 23 H 3.048772 3.970715 2.898456 2.170136 3.039832 24 H 3.413879 4.275180 3.818437 2.160701 2.319280 25 C 1.517061 2.167277 2.169189 2.506181 2.733964 26 H 2.161216 2.663714 2.341417 3.428445 3.811390 27 H 2.167063 2.345059 3.053807 3.004191 2.827193 21 22 23 24 25 21 H 0.000000 22 C 2.168312 0.000000 23 H 2.332610 1.121586 0.000000 24 H 2.695988 1.121606 1.802006 0.000000 25 C 3.474837 3.013644 3.809611 3.770396 0.000000 26 H 4.286857 3.818943 4.437604 4.687972 1.121425 27 H 3.934700 3.760216 4.671158 4.318414 1.121805 26 27 26 H 0.000000 27 H 1.802255 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440772 1.159086 -0.094219 2 6 0 1.566880 0.603181 -1.175650 3 6 0 1.663435 -0.741582 -1.138396 4 6 0 2.599411 -1.107753 -0.028481 5 8 0 3.048810 0.080495 0.580403 6 1 0 0.985700 1.252158 -1.832170 7 1 0 -1.201102 -1.313522 -0.408529 8 8 0 3.021689 -2.155507 0.423337 9 8 0 2.715742 2.278208 0.295461 10 6 0 -2.289163 -1.382089 -0.141106 11 6 0 -2.468936 -0.902211 1.283048 12 1 0 -2.583617 -2.461423 -0.214257 13 1 0 1.188748 -1.502066 -1.759342 14 1 0 -3.552367 -0.987582 1.562243 15 1 0 -1.893901 -1.567723 1.978313 16 6 0 -2.110874 1.335345 0.175830 17 1 0 -2.228623 2.423045 0.420127 18 1 0 -1.157630 1.228622 -0.408594 19 6 0 -3.272253 0.875056 -0.679254 20 1 0 -4.221053 0.977683 -0.088757 21 1 0 -3.367339 1.537900 -1.578001 22 6 0 -3.106680 -0.566110 -1.123273 23 1 0 -2.609139 -0.598397 -2.127945 24 1 0 -4.120659 -1.029400 -1.246601 25 6 0 -2.012330 0.533975 1.460186 26 1 0 -0.951743 0.553792 1.823995 27 1 0 -2.638775 1.019950 2.253812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1548495 0.3772442 0.3371228 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 461.9043949448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178542595134 A.U. after 14 cycles Convg = 0.3073D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265894 0.000368199 -0.000364934 2 6 -0.000039426 -0.000262972 -0.000006382 3 6 -0.000009840 0.000185985 0.000097528 4 6 0.000058507 0.000166414 0.000113244 5 8 -0.000062610 -0.000362455 0.000130718 6 1 -0.000009314 0.000111406 -0.000142726 7 1 0.000070522 0.000232940 0.000686249 8 8 0.000007881 -0.000125803 -0.000007260 9 8 -0.000120021 -0.000038403 0.000101763 10 6 0.000498997 0.000271735 -0.000452087 11 6 -0.000293923 -0.000208822 -0.000081551 12 1 0.000185355 -0.000008997 0.000073788 13 1 -0.000383654 -0.000071571 -0.000215216 14 1 -0.000072186 -0.000063027 0.000062767 15 1 -0.000062863 0.000001614 -0.000069110 16 6 -0.000080068 0.000053458 -0.000122316 17 1 -0.000019210 -0.000003073 0.000006545 18 1 -0.000090725 0.000121007 -0.000088197 19 6 0.000250821 -0.000011566 -0.000036695 20 1 0.000030125 -0.000006294 0.000020951 21 1 0.000038948 -0.000036071 0.000028320 22 6 -0.000099663 -0.000243114 0.000109950 23 1 -0.000020140 0.000016600 0.000002732 24 1 -0.000014445 -0.000013706 -0.000032022 25 6 -0.000095228 -0.000057259 0.000172438 26 1 -0.000056725 -0.000019698 0.000019151 27 1 0.000122991 0.000003471 -0.000007649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686249 RMS 0.000173894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000333164 RMS 0.000093009 Search for a local minimum. Step number 38 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 DE= -2.18D-05 DEPred=-1.60D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.3872D+00 7.7269D-01 Trust test= 1.37D+00 RLast= 2.58D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00016 0.00122 0.00333 0.00368 0.00554 Eigenvalues --- 0.00808 0.00920 0.01084 0.01381 0.01832 Eigenvalues --- 0.01902 0.02319 0.02901 0.03287 0.03529 Eigenvalues --- 0.03717 0.04012 0.04238 0.04447 0.04582 Eigenvalues --- 0.04863 0.04957 0.05191 0.05255 0.05422 Eigenvalues --- 0.05684 0.05894 0.06538 0.07908 0.08160 Eigenvalues --- 0.08329 0.08509 0.08661 0.08992 0.09428 Eigenvalues --- 0.10011 0.11828 0.12128 0.13846 0.14355 Eigenvalues --- 0.15518 0.18471 0.19266 0.19627 0.21460 Eigenvalues --- 0.23694 0.24629 0.24907 0.25553 0.25714 Eigenvalues --- 0.27848 0.28331 0.29605 0.30066 0.30389 Eigenvalues --- 0.30785 0.30976 0.31112 0.31164 0.31242 Eigenvalues --- 0.31423 0.31473 0.32105 0.33129 0.33598 Eigenvalues --- 0.35687 0.39736 0.41217 0.44701 0.45897 Eigenvalues --- 0.50796 0.57906 0.79079 0.97175 0.98522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.13715756D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39086 -1.48883 0.00127 0.00574 0.09096 Iteration 1 RMS(Cart)= 0.06605703 RMS(Int)= 0.00372959 Iteration 2 RMS(Cart)= 0.00261651 RMS(Int)= 0.00044728 Iteration 3 RMS(Cart)= 0.00005842 RMS(Int)= 0.00044496 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00044496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82968 -0.00002 -0.00078 0.00045 -0.00023 2.82945 R2 2.66457 -0.00033 0.00098 -0.00037 0.00097 2.66554 R3 2.29887 -0.00001 -0.00008 0.00000 -0.00009 2.29878 R4 2.54875 0.00003 -0.00022 0.00020 0.00000 2.54875 R5 2.06141 -0.00012 0.00005 0.00015 0.00020 2.06161 R6 7.53251 -0.00003 0.07243 0.01628 0.08979 7.62229 R7 2.82957 0.00009 -0.00008 0.00076 0.00040 2.82997 R8 5.68974 -0.00018 0.08995 0.02155 0.11167 5.80141 R9 7.79792 -0.00001 0.09909 0.02213 0.11968 7.91761 R10 2.06079 0.00003 -0.00083 0.00016 -0.00063 2.06016 R11 2.66219 0.00017 -0.00082 0.00024 -0.00046 2.66173 R12 2.29914 -0.00010 0.00008 -0.00002 0.00006 2.29920 R13 2.12129 0.00018 0.00059 -0.00087 -0.00006 2.12123 R14 2.86018 0.00018 0.00086 -0.00007 0.00056 2.86074 R15 2.11870 -0.00005 -0.00047 -0.00006 -0.00054 2.11816 R16 7.25245 -0.00018 0.08200 0.01542 0.09777 7.35022 R17 2.86517 0.00021 0.00000 0.00011 -0.00004 2.86513 R18 2.12042 0.00003 -0.00007 -0.00008 -0.00014 2.12028 R19 2.11866 -0.00001 -0.00014 -0.00001 -0.00016 2.11850 R20 2.86747 0.00001 0.00025 -0.00035 -0.00014 2.86733 R21 2.11838 0.00000 0.00034 -0.00031 0.00003 2.11841 R22 2.12257 -0.00011 -0.00025 -0.00025 -0.00050 2.12207 R23 2.86082 -0.00028 -0.00051 0.00005 -0.00021 2.86061 R24 2.86683 -0.00023 0.00045 -0.00091 -0.00048 2.86635 R25 2.12074 -0.00004 0.00012 -0.00002 0.00010 2.12084 R26 2.11797 0.00003 -0.00022 0.00027 0.00005 2.11801 R27 2.86686 -0.00004 -0.00026 0.00030 -0.00012 2.86675 R28 2.11949 0.00000 0.00007 -0.00008 -0.00001 2.11948 R29 2.11953 0.00001 -0.00005 0.00016 0.00011 2.11964 R30 2.11919 -0.00006 -0.00009 -0.00008 -0.00017 2.11902 R31 2.11990 -0.00005 0.00002 0.00000 0.00002 2.11992 A1 1.88938 0.00009 -0.00037 0.00032 0.00004 1.88941 A2 2.35291 -0.00023 0.00141 -0.00046 0.00090 2.35381 A3 2.04090 0.00014 -0.00103 0.00014 -0.00094 2.03996 A4 1.88433 0.00005 0.00019 0.00018 -0.00020 1.88413 A5 2.12318 0.00003 -0.00003 0.00003 0.00029 2.12347 A6 2.27567 -0.00008 -0.00017 -0.00021 -0.00009 2.27558 A7 1.88499 -0.00012 0.00014 -0.00064 0.00033 1.88532 A8 1.69913 -0.00012 -0.05542 -0.01428 -0.06939 1.62974 A9 2.27629 0.00001 0.00071 -0.00029 -0.00004 2.27626 A10 1.94826 0.00023 0.06326 0.01767 0.08150 2.02976 A11 2.12190 0.00011 -0.00084 0.00093 -0.00030 2.12160 A12 1.14991 -0.00009 0.00168 -0.00129 0.00080 1.15071 A13 1.88969 0.00000 -0.00015 0.00050 -0.00016 1.88953 A14 2.35016 0.00009 -0.00076 0.00004 -0.00046 2.34970 A15 2.04333 -0.00009 0.00091 -0.00054 0.00062 2.04396 A16 1.87638 -0.00001 0.00019 -0.00036 -0.00001 1.87638 A17 3.01132 -0.00003 0.04128 0.00725 0.04974 3.06106 A18 1.89644 0.00031 -0.00337 0.00138 -0.00233 1.89412 A19 1.87321 -0.00009 0.00382 -0.00053 0.00427 1.87748 A20 0.21524 -0.00001 0.00994 0.00195 0.01311 0.22834 A21 1.91287 -0.00019 0.00003 -0.00051 -0.00154 1.91132 A22 1.91285 0.00002 0.00082 0.00022 0.00104 1.91389 A23 2.11099 0.00031 0.00472 0.00315 0.00733 2.11832 A24 1.95504 -0.00020 -0.00156 -0.00083 -0.00191 1.95313 A25 1.75218 -0.00007 -0.01882 -0.00347 -0.02240 1.72979 A26 1.91158 0.00015 0.00048 0.00029 0.00070 1.91228 A27 1.80525 -0.00019 0.01300 0.00033 0.01340 1.81865 A28 1.90148 -0.00001 0.00085 -0.00012 0.00073 1.90221 A29 1.91175 0.00002 0.00018 0.00011 0.00058 1.91233 A30 1.95432 0.00001 -0.00189 0.00019 -0.00218 1.95214 A31 1.87105 0.00001 0.00030 0.00003 0.00024 1.87130 A32 1.91083 0.00002 0.00023 -0.00021 0.00045 1.91127 A33 1.91251 -0.00005 0.00042 -0.00001 0.00028 1.91279 A34 1.70376 0.00008 0.01067 0.00378 0.01345 1.71721 A35 1.86997 0.00004 -0.00031 0.00006 -0.00024 1.86972 A36 1.91508 -0.00002 -0.00071 0.00003 -0.00072 1.91437 A37 1.91227 0.00001 -0.00018 -0.00033 -0.00058 1.91169 A38 1.90528 -0.00001 0.00054 -0.00005 0.00051 1.90579 A39 1.91260 -0.00003 0.00072 -0.00069 0.00008 1.91268 A40 1.94702 0.00002 -0.00007 0.00094 0.00091 1.94793 A41 1.90031 -0.00009 -0.00046 -0.00007 -0.00033 1.89998 A42 1.91580 0.00000 0.00023 -0.00050 -0.00030 1.91550 A43 1.95026 0.00009 0.00024 0.00105 0.00102 1.95127 A44 1.87143 0.00002 0.00011 -0.00018 -0.00012 1.87131 A45 1.91043 0.00001 -0.00006 -0.00015 -0.00007 1.91036 A46 1.91387 -0.00004 -0.00007 -0.00019 -0.00024 1.91363 A47 1.96114 0.00002 -0.00077 0.00014 -0.00080 1.96034 A48 1.90242 -0.00006 0.00003 -0.00013 0.00008 1.90250 A49 1.91387 0.00005 0.00044 -0.00011 0.00026 1.91413 A50 1.91552 0.00002 0.00040 0.00014 0.00028 1.91580 A51 1.90277 -0.00004 -0.00014 -0.00006 0.00017 1.90293 A52 1.86570 0.00001 0.00008 0.00001 0.00006 1.86576 A53 1.96231 0.00005 -0.00063 0.00018 -0.00027 1.96204 A54 1.91685 -0.00003 -0.00002 -0.00023 -0.00033 1.91652 A55 1.90135 0.00003 0.00009 0.00042 0.00048 1.90184 A56 1.90366 -0.00001 0.00058 -0.00056 -0.00017 1.90350 A57 1.91116 -0.00001 -0.00015 0.00021 0.00013 1.91128 A58 1.86603 -0.00003 0.00017 -0.00002 0.00018 1.86621 D1 -0.00376 0.00006 -0.00042 0.00038 0.00002 -0.00374 D2 3.13569 0.00001 0.00024 -0.00034 0.00008 3.13576 D3 3.13729 0.00001 0.00000 0.00097 0.00091 3.13820 D4 -0.00645 -0.00004 0.00066 0.00025 0.00097 -0.00548 D5 0.00230 -0.00006 0.00050 -0.00045 -0.00004 0.00226 D6 -3.13886 -0.00002 0.00016 -0.00092 -0.00074 -3.13960 D7 0.00354 -0.00003 0.00017 -0.00016 0.00000 0.00354 D8 2.02181 0.00014 0.04592 0.01293 0.05991 2.08172 D9 -3.13642 -0.00009 -0.00043 -0.00132 -0.00219 -3.13861 D10 -3.13565 0.00002 -0.00056 0.00065 -0.00006 -3.13571 D11 -1.11739 0.00019 0.04519 0.01374 0.05985 -1.05754 D12 0.00757 -0.00004 -0.00117 -0.00052 -0.00225 0.00532 D13 -0.00221 -0.00001 0.00013 -0.00012 -0.00003 -0.00224 D14 3.13922 -0.00003 -0.00111 0.00120 -0.00011 3.13911 D15 -1.85014 0.00008 0.03592 0.00890 0.04517 -1.80498 D16 1.29129 0.00006 0.03469 0.01021 0.04508 1.33637 D17 3.13792 0.00004 0.00067 0.00092 0.00193 3.13985 D18 -0.00383 0.00002 -0.00056 0.00223 0.00185 -0.00199 D19 0.02040 0.00008 0.05357 0.01635 0.07167 0.09207 D20 1.98789 -0.00005 0.04710 0.01414 0.05920 2.04709 D21 -2.26927 -0.00001 0.02703 0.00951 0.03593 -2.23334 D22 -1.34306 0.00027 0.07034 0.02040 0.09092 -1.25214 D23 1.80035 0.00021 0.06967 0.01910 0.08848 1.88883 D24 0.02936 0.00001 -0.00878 -0.00145 -0.01086 0.01850 D25 -0.00020 0.00004 -0.00039 0.00036 0.00004 -0.00016 D26 3.14153 0.00006 0.00060 -0.00069 0.00011 -3.14155 D27 -1.27104 0.00015 -0.01070 -0.00066 -0.01092 -1.28196 D28 2.94501 0.00001 -0.01197 -0.00136 -0.01325 2.93176 D29 1.94732 -0.00006 0.08615 0.00905 0.09394 2.04126 D30 0.87045 -0.00002 -0.01477 -0.00113 -0.01572 0.85473 D31 -3.12253 -0.00009 -0.00904 -0.00204 -0.01215 -3.13467 D32 -1.08092 -0.00008 -0.00809 -0.00201 -0.01111 -1.09202 D33 1.04446 -0.00012 -0.00868 -0.00181 -0.01180 1.03267 D34 -1.08059 0.00000 -0.00591 -0.00177 -0.00777 -1.08836 D35 0.96102 0.00001 -0.00497 -0.00174 -0.00673 0.95429 D36 3.08640 -0.00003 -0.00556 -0.00155 -0.00742 3.07898 D37 -3.10342 -0.00014 0.01560 0.00058 0.01666 -3.08677 D38 -1.06181 -0.00013 0.01655 0.00061 0.01770 -1.04411 D39 1.06357 -0.00016 0.01595 0.00080 0.01701 1.08057 D40 1.04486 0.00006 -0.00578 -0.00180 -0.00743 1.03742 D41 3.08647 0.00007 -0.00483 -0.00177 -0.00639 3.08008 D42 -1.07134 0.00004 -0.00543 -0.00158 -0.00708 -1.07842 D43 -0.34320 -0.00008 0.11944 0.01955 0.13765 -0.20555 D44 -0.42803 0.00015 0.01221 0.00869 0.02051 -0.40751 D45 -2.53125 0.00000 0.02355 0.00942 0.03304 -2.49820 D46 1.77707 -0.00008 0.02549 0.01018 0.03601 1.81308 D47 -1.55915 -0.00007 0.01376 0.00010 0.01479 -1.54436 D48 0.56808 -0.00007 0.01378 0.00029 0.01467 0.58275 D49 2.60499 -0.00007 0.01414 0.00016 0.01493 2.61992 D50 0.54716 0.00007 0.00850 0.00095 0.00957 0.55673 D51 2.67438 0.00006 0.00852 0.00114 0.00945 2.68384 D52 -1.57189 0.00006 0.00889 0.00101 0.00971 -1.56218 D53 2.67333 0.00006 0.00883 0.00088 0.01010 2.68343 D54 -1.48263 0.00005 0.00885 0.00106 0.00998 -1.47264 D55 0.55429 0.00005 0.00922 0.00093 0.01024 0.56453 D56 -1.75372 -0.00005 -0.00633 -0.00275 -0.00885 -1.76256 D57 0.37351 -0.00005 -0.00631 -0.00257 -0.00896 0.36455 D58 2.41043 -0.00005 -0.00595 -0.00270 -0.00870 2.40172 D59 0.47010 0.00002 -0.00034 0.00301 0.00246 0.47256 D60 -1.65297 0.00003 -0.00063 0.00376 0.00309 -1.64989 D61 2.59183 0.00006 -0.00088 0.00368 0.00278 2.59462 D62 -1.64069 0.00001 -0.00034 0.00318 0.00266 -1.63803 D63 2.51942 0.00002 -0.00063 0.00394 0.00328 2.52271 D64 0.48104 0.00005 -0.00088 0.00385 0.00298 0.48402 D65 2.59505 0.00002 -0.00107 0.00327 0.00194 2.59698 D66 0.47198 0.00003 -0.00137 0.00403 0.00256 0.47454 D67 -1.56640 0.00006 -0.00161 0.00394 0.00226 -1.56415 D68 -1.10325 0.00000 0.00090 0.00348 0.00439 -1.09887 D69 0.94043 -0.00002 0.00089 0.00293 0.00388 0.94431 D70 3.06763 -0.00001 0.00112 0.00304 0.00405 3.07167 D71 3.13554 -0.00003 0.00136 0.00342 0.00480 3.14033 D72 -1.10396 -0.00005 0.00136 0.00287 0.00429 -1.09967 D73 1.02323 -0.00004 0.00159 0.00298 0.00446 1.02769 D74 1.01926 0.00001 0.00014 0.00371 0.00377 1.02303 D75 3.06295 -0.00002 0.00013 0.00316 0.00326 3.06620 D76 -1.09304 0.00000 0.00036 0.00327 0.00343 -1.08962 D77 2.69201 0.00003 0.00134 -0.00314 -0.00172 2.69028 D78 -1.46061 0.00001 0.00129 -0.00370 -0.00244 -1.46305 D79 0.57587 -0.00003 0.00174 -0.00394 -0.00225 0.57362 D80 -1.54416 0.00007 0.00128 -0.00367 -0.00231 -1.54647 D81 0.58641 0.00005 0.00124 -0.00423 -0.00302 0.58338 D82 2.62289 0.00000 0.00169 -0.00446 -0.00283 2.62006 D83 0.56786 0.00004 0.00240 -0.00359 -0.00102 0.56684 D84 2.69843 0.00002 0.00236 -0.00415 -0.00174 2.69669 D85 -1.54827 -0.00002 0.00281 -0.00438 -0.00155 -1.54982 D86 0.49264 -0.00011 -0.00607 -0.00205 -0.00795 0.48469 D87 -1.62712 -0.00006 -0.00587 -0.00209 -0.00771 -1.63483 D88 2.61802 -0.00006 -0.00611 -0.00214 -0.00804 2.60998 D89 -1.61377 -0.00007 -0.00561 -0.00255 -0.00814 -1.62192 D90 2.54965 -0.00002 -0.00541 -0.00258 -0.00790 2.54175 D91 0.51160 -0.00001 -0.00565 -0.00263 -0.00823 0.50338 D92 2.62095 -0.00008 -0.00566 -0.00212 -0.00782 2.61313 D93 0.50119 -0.00003 -0.00546 -0.00216 -0.00758 0.49361 D94 -1.53686 -0.00002 -0.00571 -0.00221 -0.00790 -1.54476 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.369406 0.001800 NO RMS Displacement 0.067354 0.001200 NO Predicted change in Energy=-1.636928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693166 -1.270719 0.800974 2 6 0 1.590024 -0.620996 1.577367 3 6 0 1.796264 0.711725 1.556846 4 6 0 3.037820 0.976221 0.762332 5 8 0 3.551066 -0.259061 0.321193 6 1 0 0.796098 -1.206250 2.043575 7 1 0 -0.869290 1.285534 0.146064 8 8 0 3.650946 1.977329 0.442674 9 8 0 2.982579 -2.417646 0.517102 10 6 0 -1.862900 1.407345 -0.361798 11 6 0 -1.766508 0.820920 -1.754108 12 1 0 -2.076094 2.505701 -0.429197 13 1 0 1.221796 1.522880 2.004648 14 1 0 -2.754182 0.945153 -2.271752 15 1 0 -1.005944 1.390061 -2.349424 16 6 0 -1.829725 -1.330473 -0.440411 17 1 0 -1.974718 -2.426024 -0.628611 18 1 0 -1.021498 -1.231901 0.332938 19 6 0 -3.110957 -0.731915 0.099657 20 1 0 -3.914149 -0.832172 -0.677768 21 1 0 -3.447553 -1.307454 1.000580 22 6 0 -2.939800 0.730810 0.463630 23 1 0 -2.678990 0.823231 1.550544 24 1 0 -3.917213 1.261076 0.316601 25 6 0 -1.392123 -0.649164 -1.722996 26 1 0 -0.282217 -0.761122 -1.836883 27 1 0 -1.864106 -1.164277 -2.600698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497281 0.000000 3 C 2.303445 1.348740 0.000000 4 C 2.273548 2.304669 1.497555 0.000000 5 O 1.410544 2.356832 2.355545 1.408527 0.000000 6 H 2.268718 1.090959 2.217175 3.380841 3.384320 7 H 4.433332 3.425158 3.069974 3.967489 4.685723 8 O 3.405222 3.505170 2.506587 1.216685 2.241913 9 O 1.216464 2.508251 3.504479 3.403164 2.240770 10 C 5.411267 4.449406 4.189817 5.046443 5.705648 11 C 5.549062 4.944103 4.864944 5.425694 5.809460 12 H 6.206490 5.219478 4.707215 5.469110 6.314422 13 H 3.379047 2.216836 1.090189 2.267185 3.381543 14 H 6.635159 6.011710 5.951404 6.538648 6.923124 15 H 5.539691 5.118895 4.855045 5.119211 5.533366 16 C 4.690539 4.033543 4.615995 5.519096 5.539032 17 H 5.016731 4.564193 5.370475 6.215749 6.011003 18 H 3.744235 2.956663 3.635301 4.640931 4.674922 19 C 5.871116 4.929011 5.318676 6.415943 6.682456 20 H 6.784955 5.951986 6.323443 7.326257 7.553530 21 H 6.144073 5.116746 5.646604 6.879825 7.109245 22 C 5.987506 4.856655 4.860637 5.990108 6.567456 23 H 5.814340 4.506772 4.476648 5.772920 6.441759 24 H 7.095190 5.954946 5.872292 6.975120 7.621420 25 C 4.842142 4.448189 4.772336 5.333209 5.363395 26 H 4.008851 3.896412 4.243437 4.560365 4.427575 27 H 5.687832 5.448155 5.848321 6.318274 6.219401 6 7 8 9 10 6 H 0.000000 7 H 3.547260 0.000000 8 O 4.565985 4.582477 0.000000 9 O 2.928873 5.356128 4.446129 0.000000 10 C 4.437000 1.122507 5.601299 6.235518 0.000000 11 C 5.009866 2.152097 5.959190 6.180657 1.513840 12 H 5.304967 1.810002 5.817072 7.122148 1.120884 13 H 2.762406 2.807723 2.923535 4.565183 3.889571 14 H 5.987910 3.084560 7.032720 7.210863 2.157760 15 H 5.411712 2.501412 5.461439 6.214814 2.164562 16 C 3.616706 2.847785 6.462132 5.025638 2.739148 17 H 4.038050 3.949400 7.223937 5.087978 3.844271 18 H 2.496115 2.528945 5.669473 4.180016 2.855912 19 C 4.389634 3.016177 7.292530 6.336175 2.519330 20 H 5.452711 3.799281 8.147352 7.176788 3.053342 21 H 4.371116 3.755159 7.841540 6.543154 3.425979 22 C 4.495037 2.166928 6.707621 6.707474 1.516162 23 H 4.054394 2.336942 6.528967 6.604895 2.159686 24 H 5.593339 3.052788 7.603022 7.821785 2.168369 25 C 4.391550 2.740401 6.084499 5.223368 2.510721 26 H 4.052019 2.909559 5.307096 4.352494 3.062137 27 H 5.352356 3.812602 7.039005 5.897623 3.409679 11 12 13 14 15 11 C 0.000000 12 H 2.165576 0.000000 13 H 4.852933 4.214928 0.000000 14 H 1.122002 2.508012 5.867688 0.000000 15 H 1.121062 2.465187 4.892690 1.805633 0.000000 16 C 2.521564 3.844094 4.840632 3.063805 3.424069 17 H 3.442781 4.936797 5.722377 3.830445 4.296769 18 H 3.020740 3.957612 3.926296 3.811320 3.750998 19 C 2.766818 3.439882 5.242694 2.926334 3.864176 20 H 2.916090 3.818590 6.254562 2.654279 4.023731 21 H 3.865771 4.297128 5.551735 4.032760 4.945762 22 C 2.510597 2.166418 4.507881 2.750039 3.476735 23 H 3.428316 2.667126 3.988966 3.824979 4.281370 24 H 3.017798 2.344147 5.415483 2.855175 3.949660 25 C 1.517326 3.477773 5.044370 2.167530 2.167945 26 H 2.170905 3.983931 4.715515 3.034978 2.326815 27 H 2.160381 4.269554 6.160585 2.313036 2.706330 16 17 18 19 20 16 C 0.000000 17 H 1.121015 0.000000 18 H 1.122950 1.805308 0.000000 19 C 1.513770 2.165968 2.161075 0.000000 20 H 2.156261 2.510811 3.090103 1.122300 0.000000 21 H 2.166646 2.464692 2.517379 1.120805 1.805673 22 C 2.509671 3.477065 2.747581 1.517016 2.166808 23 H 3.053456 3.975220 2.907475 2.170287 3.038313 24 H 3.412741 4.273339 3.821043 2.160817 2.317427 25 C 1.516806 2.166640 2.168826 2.506651 2.736167 26 H 2.160804 2.663903 2.340147 3.428237 3.813072 27 H 2.166943 2.343793 3.052995 3.005576 2.830305 21 22 23 24 25 21 H 0.000000 22 C 2.168098 0.000000 23 H 2.330872 1.121581 0.000000 24 H 2.699213 1.121667 1.802087 0.000000 25 C 3.475054 3.013464 3.813140 3.766305 0.000000 26 H 4.285910 3.818504 4.441774 4.684013 1.121336 27 H 3.936623 3.760130 4.674080 4.313725 1.121816 26 27 26 H 0.000000 27 H 1.802310 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453011 1.173613 -0.113993 2 6 0 1.541837 0.549917 -1.125237 3 6 0 1.709724 -0.787084 -1.067435 4 6 0 2.732164 -1.080484 -0.013298 5 8 0 3.157687 0.142313 0.541360 6 1 0 0.887324 1.153476 -1.755730 7 1 0 -1.218370 -1.304186 -0.303488 8 8 0 3.235176 -2.095518 0.430556 9 8 0 2.694511 2.313325 0.236034 10 6 0 -2.303794 -1.404850 -0.035641 11 6 0 -2.514173 -0.823222 1.346084 12 1 0 -2.549950 -2.498327 -0.025945 13 1 0 1.235099 -1.584489 -1.639613 14 1 0 -3.596094 -0.926456 1.624789 15 1 0 -1.921161 -1.410164 2.094827 16 6 0 -2.231374 1.331413 0.067077 17 1 0 -2.392127 2.429569 0.224836 18 1 0 -1.270722 1.216338 -0.502941 19 6 0 -3.368592 0.762393 -0.754172 20 1 0 -4.325234 0.879033 -0.179029 21 1 0 -3.479206 1.346881 -1.704089 22 6 0 -3.150172 -0.703109 -1.079648 23 1 0 -2.651023 -0.799327 -2.079416 24 1 0 -4.146419 -1.211833 -1.162275 25 6 0 -2.111465 0.638252 1.410896 26 1 0 -1.054429 0.725362 1.774875 27 1 0 -2.759670 1.162118 2.161805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1715781 0.3598130 0.3222889 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.4975576352 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178570840634 A.U. after 14 cycles Convg = 0.4782D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527427 0.000582505 -0.000527104 2 6 0.000128578 -0.000195370 0.000046952 3 6 0.000049786 0.000081920 -0.000121636 4 6 -0.000094874 0.000118805 0.000237706 5 8 -0.000236084 -0.000539812 0.000203192 6 1 0.000000196 0.000118396 -0.000159892 7 1 0.000055843 0.000673061 0.000730050 8 8 -0.000002228 -0.000194294 -0.000017808 9 8 -0.000177282 -0.000097397 0.000145475 10 6 0.000470924 -0.000176275 -0.000647622 11 6 -0.000305855 -0.000074399 -0.000026021 12 1 0.000314997 0.000010558 0.000149959 13 1 -0.000454233 0.000091777 -0.000051967 14 1 -0.000076249 -0.000036814 0.000065351 15 1 -0.000059671 0.000019108 -0.000067939 16 6 -0.000152587 -0.000189116 -0.000084176 17 1 -0.000011022 -0.000067877 0.000031012 18 1 -0.000045584 0.000165353 -0.000016527 19 6 0.000084464 -0.000070540 -0.000010503 20 1 0.000036545 0.000002777 0.000033348 21 1 0.000029637 -0.000060677 0.000023195 22 6 -0.000150645 -0.000125717 0.000172920 23 1 -0.000014993 0.000025832 -0.000002546 24 1 0.000037016 -0.000018892 -0.000030263 25 6 -0.000095003 -0.000031516 -0.000061013 26 1 0.000019850 -0.000044613 -0.000003620 27 1 0.000121046 0.000033215 -0.000010523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730050 RMS 0.000220258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000603360 RMS 0.000108785 Search for a local minimum. Step number 39 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 DE= -2.82D-05 DEPred=-1.64D-05 R= 1.73D+00 SS= 1.41D+00 RLast= 3.63D-01 DXNew= 2.3872D+00 1.0896D+00 Trust test= 1.73D+00 RLast= 3.63D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00013 0.00110 0.00328 0.00374 0.00564 Eigenvalues --- 0.00792 0.00916 0.01085 0.01397 0.01816 Eigenvalues --- 0.01909 0.02322 0.02773 0.03269 0.03507 Eigenvalues --- 0.03712 0.03984 0.04236 0.04452 0.04583 Eigenvalues --- 0.04915 0.04985 0.05201 0.05250 0.05428 Eigenvalues --- 0.05663 0.05889 0.06419 0.07895 0.08161 Eigenvalues --- 0.08322 0.08459 0.08673 0.08998 0.09283 Eigenvalues --- 0.09744 0.11826 0.12117 0.12901 0.14263 Eigenvalues --- 0.15194 0.18432 0.19241 0.19546 0.21171 Eigenvalues --- 0.23683 0.24634 0.24787 0.25301 0.25706 Eigenvalues --- 0.27517 0.28224 0.29539 0.30069 0.30429 Eigenvalues --- 0.30783 0.30999 0.31114 0.31165 0.31212 Eigenvalues --- 0.31428 0.31483 0.32156 0.33010 0.33585 Eigenvalues --- 0.35679 0.39724 0.40581 0.44202 0.46474 Eigenvalues --- 0.50562 0.57879 0.79040 0.97136 0.98533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-5.73014482D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.43166 -0.93595 -1.42473 0.51569 0.41333 Iteration 1 RMS(Cart)= 0.07021278 RMS(Int)= 0.01096064 Iteration 2 RMS(Cart)= 0.02077685 RMS(Int)= 0.00220096 Iteration 3 RMS(Cart)= 0.00403657 RMS(Int)= 0.00065159 Iteration 4 RMS(Cart)= 0.00025492 RMS(Int)= 0.00063147 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00063147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82945 -0.00001 -0.00046 0.00011 -0.00015 2.82930 R2 2.66554 -0.00060 0.00041 -0.00107 0.00007 2.66561 R3 2.29878 0.00002 -0.00013 0.00008 -0.00005 2.29873 R4 2.54875 -0.00002 0.00002 0.00013 0.00031 2.54906 R5 2.06161 -0.00013 -0.00054 0.00037 -0.00016 2.06145 R6 7.62229 0.00007 0.09777 0.02232 0.12214 7.74444 R7 2.82997 -0.00008 0.00030 -0.00014 -0.00041 2.82956 R8 5.80141 -0.00017 0.11963 0.02889 0.14821 5.94962 R9 7.91761 -0.00004 0.12669 0.02835 0.15293 8.07054 R10 2.06016 0.00023 -0.00011 0.00035 0.00059 2.06075 R11 2.66173 0.00021 -0.00026 0.00015 0.00014 2.66187 R12 2.29920 -0.00016 -0.00006 -0.00012 -0.00018 2.29902 R13 2.12123 0.00014 0.00175 -0.00146 0.00000 2.12123 R14 2.86074 0.00015 0.00070 0.00003 0.00028 2.86103 R15 2.11816 -0.00006 -0.00136 0.00059 -0.00077 2.11739 R16 7.35022 -0.00018 0.10243 0.02323 0.12607 7.47629 R17 2.86513 0.00027 0.00050 0.00056 0.00073 2.86586 R18 2.12028 0.00003 0.00021 -0.00003 0.00018 2.12045 R19 2.11850 0.00001 -0.00028 0.00002 -0.00026 2.11824 R20 2.86733 0.00015 -0.00060 0.00051 -0.00022 2.86711 R21 2.11841 0.00006 0.00052 -0.00001 0.00051 2.11892 R22 2.12207 -0.00003 -0.00048 0.00008 -0.00041 2.12166 R23 2.86061 -0.00012 -0.00056 -0.00041 -0.00046 2.86015 R24 2.86635 0.00006 -0.00058 0.00067 -0.00002 2.86633 R25 2.12084 -0.00005 0.00019 -0.00007 0.00012 2.12096 R26 2.11801 0.00004 0.00016 0.00007 0.00023 2.11825 R27 2.86675 0.00011 -0.00049 0.00077 0.00000 2.86675 R28 2.11948 0.00000 0.00013 -0.00023 -0.00009 2.11939 R29 2.11964 -0.00004 0.00015 -0.00005 0.00010 2.11974 R30 2.11902 0.00002 -0.00008 0.00032 0.00024 2.11926 R31 2.11992 -0.00006 -0.00016 0.00010 -0.00006 2.11986 A1 1.88941 0.00006 0.00007 -0.00019 0.00006 1.88947 A2 2.35381 -0.00031 0.00015 -0.00033 -0.00027 2.35355 A3 2.03996 0.00025 -0.00023 0.00052 0.00021 2.04017 A4 1.88413 0.00010 -0.00023 0.00088 -0.00050 1.88363 A5 2.12347 0.00000 0.00064 -0.00079 0.00042 2.12390 A6 2.27558 -0.00009 -0.00041 -0.00009 0.00007 2.27565 A7 1.88532 -0.00020 0.00041 -0.00134 0.00069 1.88601 A8 1.62974 -0.00010 -0.07667 -0.01843 -0.09403 1.53571 A9 2.27626 0.00003 -0.00031 0.00003 -0.00162 2.27464 A10 2.02976 0.00023 0.09223 0.02427 0.11651 2.14627 A11 2.12160 0.00017 -0.00010 0.00131 0.00092 2.12253 A12 1.15071 -0.00007 -0.00040 -0.00055 -0.00039 1.15032 A13 1.88953 0.00004 -0.00046 0.00089 -0.00055 1.88897 A14 2.34970 0.00012 -0.00019 -0.00002 0.00029 2.34999 A15 2.04396 -0.00015 0.00065 -0.00088 0.00026 2.04422 A16 1.87638 0.00000 0.00021 -0.00024 0.00031 1.87668 A17 3.06106 -0.00007 0.05266 0.00741 0.06040 3.12146 A18 1.89412 0.00034 0.00175 0.00164 0.00257 1.89669 A19 1.87748 -0.00016 0.00366 -0.00222 0.00247 1.87995 A20 0.22834 0.00000 0.01640 0.00201 0.01813 0.24648 A21 1.91132 -0.00017 -0.00330 0.00046 -0.00388 1.90744 A22 1.91389 0.00003 0.00091 0.00054 0.00136 1.91525 A23 2.11832 0.00036 0.01134 0.00307 0.01372 2.13204 A24 1.95313 -0.00020 -0.00414 -0.00050 -0.00360 1.94953 A25 1.72979 -0.00013 -0.02350 -0.00557 -0.02851 1.70128 A26 1.91228 0.00017 0.00141 0.00003 0.00129 1.91357 A27 1.81865 -0.00020 0.01179 0.00185 0.01296 1.83162 A28 1.90221 -0.00004 0.00003 -0.00019 -0.00016 1.90205 A29 1.91233 -0.00001 0.00103 0.00024 0.00183 1.91416 A30 1.95214 0.00007 -0.00225 0.00015 -0.00305 1.94909 A31 1.87130 0.00001 0.00026 -0.00002 0.00008 1.87138 A32 1.91127 0.00001 0.00022 -0.00031 0.00074 1.91201 A33 1.91279 -0.00005 0.00080 0.00012 0.00068 1.91347 A34 1.71721 0.00002 0.01466 0.00305 0.01630 1.73352 A35 1.86972 0.00003 -0.00032 0.00016 -0.00014 1.86958 A36 1.91437 -0.00002 -0.00122 -0.00020 -0.00149 1.91287 A37 1.91169 0.00006 -0.00033 0.00031 -0.00017 1.91152 A38 1.90579 -0.00001 -0.00007 -0.00072 -0.00077 1.90502 A39 1.91268 -0.00002 -0.00081 -0.00008 -0.00079 1.91188 A40 1.94793 -0.00004 0.00262 0.00051 0.00322 1.95115 A41 1.89998 -0.00008 -0.00036 -0.00019 -0.00020 1.89978 A42 1.91550 -0.00001 -0.00089 -0.00063 -0.00157 1.91393 A43 1.95127 0.00009 0.00219 0.00078 0.00246 1.95373 A44 1.87131 0.00002 -0.00022 -0.00008 -0.00037 1.87094 A45 1.91036 -0.00001 -0.00023 0.00009 0.00013 1.91050 A46 1.91363 -0.00001 -0.00059 -0.00001 -0.00057 1.91306 A47 1.96034 0.00006 0.00024 0.00013 -0.00007 1.96027 A48 1.90250 -0.00007 0.00025 -0.00019 0.00041 1.90292 A49 1.91413 0.00002 -0.00058 -0.00007 -0.00075 1.91338 A50 1.91580 0.00002 0.00055 0.00041 0.00051 1.91631 A51 1.90293 -0.00004 -0.00052 -0.00022 -0.00002 1.90292 A52 1.86576 0.00001 0.00005 -0.00007 -0.00009 1.86567 A53 1.96204 0.00002 -0.00035 0.00003 -0.00004 1.96200 A54 1.91652 -0.00003 -0.00030 -0.00042 -0.00084 1.91568 A55 1.90184 0.00003 0.00048 0.00032 0.00076 1.90260 A56 1.90350 -0.00001 0.00036 -0.00059 -0.00056 1.90293 A57 1.91128 0.00001 0.00046 0.00052 0.00115 1.91244 A58 1.86621 -0.00003 -0.00068 0.00015 -0.00048 1.86573 D1 -0.00374 0.00006 0.00061 0.00013 0.00085 -0.00288 D2 3.13576 0.00001 0.00029 0.00011 0.00078 3.13654 D3 3.13820 -0.00001 0.00058 0.00039 0.00083 3.13903 D4 -0.00548 -0.00006 0.00025 0.00037 0.00075 -0.00473 D5 0.00226 -0.00007 -0.00074 -0.00008 -0.00100 0.00126 D6 -3.13960 -0.00001 -0.00071 -0.00028 -0.00098 -3.14059 D7 0.00354 -0.00003 -0.00023 -0.00013 -0.00035 0.00319 D8 2.08172 0.00012 0.06812 0.01830 0.08828 2.17000 D9 -3.13861 -0.00007 -0.00455 0.00017 -0.00489 3.13969 D10 -3.13571 0.00002 0.00013 -0.00011 -0.00026 -3.13598 D11 -1.05754 0.00018 0.06849 0.01832 0.08837 -0.96917 D12 0.00532 -0.00002 -0.00419 0.00019 -0.00480 0.00052 D13 -0.00224 -0.00001 -0.00022 0.00009 -0.00026 -0.00250 D14 3.13911 -0.00004 -0.00054 0.00029 -0.00074 3.13837 D15 -1.80498 0.00012 0.04996 0.01209 0.06332 -1.74165 D16 1.33637 0.00010 0.04965 0.01230 0.06285 1.39922 D17 3.13985 0.00003 0.00364 -0.00018 0.00380 -3.13953 D18 -0.00199 0.00000 0.00333 0.00002 0.00332 0.00134 D19 0.09207 0.00009 0.08449 0.02120 0.10852 0.20058 D20 2.04709 -0.00013 0.06563 0.01580 0.07866 2.12575 D21 -2.23334 -0.00002 0.04197 0.01071 0.05205 -2.18129 D22 -1.25214 0.00026 0.10366 0.02668 0.13054 -1.12160 D23 1.88883 0.00021 0.09883 0.02702 0.12548 2.01431 D24 0.01850 0.00002 -0.01171 -0.00161 -0.01376 0.00474 D25 -0.00016 0.00005 0.00061 0.00000 0.00079 0.00064 D26 -3.14155 0.00007 0.00086 -0.00016 0.00117 -3.14038 D27 -1.28196 0.00014 -0.00602 -0.00489 -0.01067 -1.29262 D28 2.93176 0.00001 -0.01001 -0.00519 -0.01507 2.91669 D29 2.04126 -0.00014 0.08798 0.00695 0.09372 2.13498 D30 0.85473 0.00000 -0.01203 -0.00419 -0.01587 0.83886 D31 -3.13467 -0.00005 -0.01734 0.00008 -0.01821 3.13030 D32 -1.09202 -0.00006 -0.01642 0.00009 -0.01716 -1.10918 D33 1.03267 -0.00008 -0.01618 0.00050 -0.01706 1.01560 D34 -1.08836 -0.00002 -0.01145 -0.00134 -0.01299 -1.10134 D35 0.95429 -0.00003 -0.01053 -0.00133 -0.01194 0.94236 D36 3.07898 -0.00006 -0.01029 -0.00092 -0.01184 3.06714 D37 -3.08677 -0.00011 0.01171 0.00368 0.01528 -3.07148 D38 -1.04411 -0.00012 0.01263 0.00368 0.01633 -1.02778 D39 1.08057 -0.00014 0.01287 0.00410 0.01643 1.09700 D40 1.03742 0.00007 -0.01179 -0.00127 -0.01281 1.02461 D41 3.08008 0.00006 -0.01087 -0.00126 -0.01176 3.06831 D42 -1.07842 0.00003 -0.01063 -0.00084 -0.01167 -1.09009 D43 -0.20555 -0.00017 0.13837 0.01879 0.15576 -0.04979 D44 -0.40751 0.00011 0.03197 0.00533 0.03652 -0.37100 D45 -2.49820 -0.00001 0.04303 0.00742 0.05029 -2.44791 D46 1.81308 -0.00008 0.04657 0.00878 0.05524 1.86832 D47 -1.54436 -0.00011 0.01424 -0.00157 0.01389 -1.53047 D48 0.58275 -0.00010 0.01527 -0.00110 0.01479 0.59754 D49 2.61992 -0.00011 0.01515 -0.00133 0.01449 2.63441 D50 0.55673 0.00007 0.01152 0.00047 0.01221 0.56894 D51 2.68384 0.00008 0.01255 0.00094 0.01310 2.69694 D52 -1.56218 0.00007 0.01243 0.00071 0.01281 -1.54937 D53 2.68343 0.00009 0.01089 0.00083 0.01243 2.69586 D54 -1.47264 0.00010 0.01192 0.00131 0.01332 -1.45932 D55 0.56453 0.00008 0.01180 0.00108 0.01302 0.57755 D56 -1.76256 -0.00009 -0.00983 -0.00459 -0.01343 -1.77599 D57 0.36455 -0.00008 -0.00879 -0.00412 -0.01254 0.35201 D58 2.40172 -0.00009 -0.00892 -0.00435 -0.01284 2.38889 D59 0.47256 0.00001 0.00888 0.00203 0.01049 0.48305 D60 -1.64989 0.00002 0.00886 0.00307 0.01184 -1.63805 D61 2.59462 0.00006 0.00957 0.00293 0.01245 2.60707 D62 -1.63803 0.00001 0.01017 0.00238 0.01218 -1.62585 D63 2.52271 0.00002 0.01015 0.00341 0.01352 2.53623 D64 0.48402 0.00006 0.01086 0.00328 0.01414 0.49816 D65 2.59698 0.00001 0.00925 0.00252 0.01125 2.60824 D66 0.47454 0.00003 0.00923 0.00355 0.01259 0.48713 D67 -1.56415 0.00007 0.00994 0.00342 0.01321 -1.55093 D68 -1.09887 -0.00001 0.00937 0.00197 0.01135 -1.08751 D69 0.94431 -0.00004 0.00840 0.00141 0.00990 0.95421 D70 3.07167 0.00000 0.00850 0.00149 0.00975 3.08142 D71 3.14033 -0.00003 0.01050 0.00230 0.01283 -3.13002 D72 -1.09967 -0.00006 0.00952 0.00175 0.01138 -1.08830 D73 1.02769 -0.00003 0.00962 0.00182 0.01122 1.03891 D74 1.02303 0.00003 0.00986 0.00256 0.01226 1.03528 D75 3.06620 0.00000 0.00889 0.00200 0.01080 3.07701 D76 -1.08962 0.00003 0.00899 0.00208 0.01065 -1.07897 D77 2.69028 0.00004 -0.00763 -0.00207 -0.00955 2.68073 D78 -1.46305 0.00001 -0.00799 -0.00300 -0.01105 -1.47410 D79 0.57362 -0.00002 -0.00834 -0.00286 -0.01130 0.56233 D80 -1.54647 0.00010 -0.00868 -0.00174 -0.01028 -1.55675 D81 0.58338 0.00007 -0.00903 -0.00267 -0.01178 0.57161 D82 2.62006 0.00004 -0.00938 -0.00253 -0.01203 2.60803 D83 0.56684 0.00005 -0.00760 -0.00236 -0.00968 0.55716 D84 2.69669 0.00002 -0.00796 -0.00330 -0.01118 2.68551 D85 -1.54982 -0.00001 -0.00831 -0.00316 -0.01143 -1.56125 D86 0.48469 -0.00010 -0.01125 -0.00097 -0.01191 0.47278 D87 -1.63483 -0.00006 -0.01212 -0.00110 -0.01275 -1.64758 D88 2.60998 -0.00006 -0.01219 -0.00112 -0.01292 2.59707 D89 -1.62192 -0.00005 -0.01207 -0.00129 -0.01335 -1.63526 D90 2.54175 -0.00001 -0.01294 -0.00142 -0.01419 2.52756 D91 0.50338 -0.00001 -0.01301 -0.00144 -0.01435 0.48902 D92 2.61313 -0.00007 -0.01133 -0.00125 -0.01265 2.60049 D93 0.49361 -0.00002 -0.01220 -0.00138 -0.01349 0.48012 D94 -1.54476 -0.00003 -0.01227 -0.00140 -0.01365 -1.55841 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.561686 0.001800 NO RMS Displacement 0.094910 0.001200 NO Predicted change in Energy=-1.630685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.794402 -1.214787 0.749481 2 6 0 1.634861 -0.592285 1.463317 3 6 0 1.873008 0.731412 1.566535 4 6 0 3.192921 1.017408 0.919960 5 8 0 3.719039 -0.196532 0.436531 6 1 0 0.785351 -1.186222 1.803279 7 1 0 -0.883088 1.226937 0.127496 8 8 0 3.857168 2.020624 0.739905 9 8 0 3.083739 -2.345298 0.406043 10 6 0 -1.870834 1.381768 -0.382809 11 6 0 -1.800132 0.777544 -1.769201 12 1 0 -2.045446 2.485880 -0.459730 13 1 0 1.272694 1.523591 2.015169 14 1 0 -2.789243 0.919024 -2.279829 15 1 0 -1.031458 1.320053 -2.378541 16 6 0 -1.918396 -1.355849 -0.430464 17 1 0 -2.098670 -2.448086 -0.608795 18 1 0 -1.105611 -1.276518 0.340004 19 6 0 -3.178649 -0.714800 0.109512 20 1 0 -3.990867 -0.807663 -0.659500 21 1 0 -3.521697 -1.267657 1.022280 22 6 0 -2.969301 0.748755 0.449404 23 1 0 -2.711273 0.853253 1.535836 24 1 0 -3.931132 1.302910 0.288017 25 6 0 -1.461142 -0.700481 -1.719683 26 1 0 -0.353546 -0.839265 -1.827612 27 1 0 -1.940906 -1.214901 -2.593523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497200 0.000000 3 C 2.303092 1.348904 0.000000 4 C 2.273890 2.305190 1.497339 0.000000 5 O 1.410579 2.356843 2.354956 1.408600 0.000000 6 H 2.268831 1.090873 2.217288 3.381218 3.384378 7 H 4.457894 3.381428 3.148404 4.157614 4.827147 8 O 3.405502 3.505605 2.506446 1.216588 2.242074 9 O 1.216438 2.508013 3.504105 3.403502 2.240922 10 C 5.457894 4.426620 4.270745 5.241334 5.865922 11 C 5.605612 4.911698 4.961977 5.676240 6.022900 12 H 6.211381 5.168933 4.747441 5.612526 6.420897 13 H 3.378798 2.216447 1.090503 2.267813 3.381645 14 H 6.701266 5.988981 6.047007 6.784881 7.140085 15 H 5.554020 5.052342 4.934171 5.368154 5.726420 16 C 4.860312 4.098179 4.766488 5.794960 5.820341 17 H 5.225714 4.655845 5.533127 6.507509 6.325183 18 H 3.921936 3.039769 3.795831 4.906712 4.944991 19 C 6.028009 5.001767 5.452860 6.652389 6.924857 20 H 6.941963 6.016772 6.458251 7.578416 7.811364 21 H 6.322208 5.219265 5.778869 7.093524 7.342933 22 C 6.096377 4.901501 4.969531 6.185998 6.754822 23 H 5.933599 4.580799 4.586003 5.938498 6.607529 24 H 7.196148 5.996112 5.970700 7.157722 7.797147 25 C 4.946810 4.441669 4.895518 5.619533 5.633604 26 H 4.085585 3.852918 4.352563 4.855287 4.703765 27 H 5.796448 5.443501 5.969938 6.609383 6.500252 6 7 8 9 10 6 H 0.000000 7 H 3.378650 0.000000 8 O 4.566255 4.845102 0.000000 9 O 2.928876 5.345482 4.446452 0.000000 10 C 4.292887 1.122509 5.871851 6.249889 0.000000 11 C 4.827392 2.154155 6.312361 6.191609 1.513991 12 H 5.159356 1.811311 6.041228 7.099182 1.120477 13 H 2.761428 2.880749 2.924524 4.564808 3.956284 14 H 5.820786 3.086009 7.382892 7.236133 2.157844 15 H 5.202868 2.512152 5.840734 6.174427 2.165943 16 C 3.511215 2.837951 6.791721 5.167215 2.738445 17 H 3.965852 3.940248 7.567058 5.281839 3.843275 18 H 2.392711 2.522294 5.971620 4.324038 2.859111 19 C 4.336402 3.006703 7.575134 6.477960 2.519595 20 H 5.387100 3.797005 8.458675 7.317769 3.060180 21 H 4.378042 3.739772 8.083327 6.721074 3.423314 22 C 4.435597 2.164385 6.950015 6.798112 1.516547 23 H 4.056767 2.337803 6.718681 6.714859 2.160293 24 H 5.544096 3.053212 7.834343 7.907702 2.168191 25 C 4.206416 2.731512 6.460526 5.280158 2.508155 26 H 3.821104 2.893451 5.700984 4.367182 3.053295 27 H 5.173506 3.805982 7.429537 5.960054 3.410991 11 12 13 14 15 11 C 0.000000 12 H 2.166404 0.000000 13 H 4.931562 4.249845 0.000000 14 H 1.122096 2.514166 5.942377 0.000000 15 H 1.120925 2.463567 4.965404 1.805652 0.000000 16 C 2.521422 3.843941 4.945236 3.058362 3.426678 17 H 3.440981 4.936504 5.833138 3.821868 4.297652 18 H 3.024942 3.959609 4.037713 3.810321 3.760076 19 C 2.767122 3.442751 5.334452 2.920611 3.865419 20 H 2.922949 3.830404 6.347730 2.655336 4.029935 21 H 3.865100 4.297059 5.635875 4.027653 4.946021 22 C 2.507986 2.167403 4.587648 2.740461 3.475470 23 H 3.429166 2.662909 4.068306 3.817028 4.285094 24 H 3.008208 2.348266 5.487400 2.836390 3.939408 25 C 1.517209 3.475887 5.135122 2.168044 2.168244 26 H 2.170275 3.973691 4.795281 3.037878 2.329322 27 H 2.160824 4.273146 6.250329 2.317697 2.701723 16 17 18 19 20 16 C 0.000000 17 H 1.121286 0.000000 18 H 1.122735 1.805258 0.000000 19 C 1.513524 2.164856 2.160125 0.000000 20 H 2.155945 2.504789 3.089261 1.122364 0.000000 21 H 2.165367 2.465527 2.510587 1.120927 1.805575 22 C 2.511558 3.478156 2.754458 1.517018 2.166957 23 H 3.061882 3.984164 2.923028 2.170629 3.035704 24 H 3.411205 4.269913 3.826188 2.160844 2.314276 25 C 1.516797 2.166710 2.168070 2.509181 2.744992 26 H 2.160472 2.668197 2.335670 3.427704 3.820417 27 H 2.167763 2.341960 3.050753 3.014715 2.847565 21 22 23 24 25 21 H 0.000000 22 C 2.167774 0.000000 23 H 2.327828 1.121532 0.000000 24 H 2.704551 1.121719 1.802027 0.000000 25 C 3.476483 3.013265 3.817764 3.761021 0.000000 26 H 4.282825 3.814287 4.442554 4.675887 1.121463 27 H 3.946608 3.764697 4.682129 4.313194 1.121784 26 27 26 H 0.000000 27 H 1.802064 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469201 1.183393 -0.135412 2 6 0 1.510084 0.469657 -1.036678 3 6 0 1.769913 -0.851556 -0.956515 4 6 0 2.903532 -1.044365 0.002523 5 8 0 3.298565 0.221331 0.478042 6 1 0 0.761414 1.008720 -1.618836 7 1 0 -1.244214 -1.282972 -0.155662 8 8 0 3.510633 -2.010074 0.425514 9 8 0 2.666894 2.347360 0.157538 10 6 0 -2.323241 -1.415423 0.123953 11 6 0 -2.579726 -0.685961 1.425594 12 1 0 -2.507492 -2.511980 0.262090 13 1 0 1.293285 -1.696066 -1.455340 14 1 0 -3.660197 -0.805125 1.703945 15 1 0 -1.972648 -1.151338 2.244956 16 6 0 -2.389245 1.313118 -0.099192 17 1 0 -2.609583 2.412190 -0.071378 18 1 0 -1.418940 1.184393 -0.649166 19 6 0 -3.486785 0.594215 -0.853738 20 1 0 -4.456241 0.736294 -0.306318 21 1 0 -3.609242 1.052946 -1.869144 22 6 0 -3.199322 -0.888490 -0.996197 23 1 0 -2.694707 -1.084923 -1.978343 24 1 0 -4.170515 -1.449585 -1.010711 25 6 0 -2.243201 0.789453 1.316831 26 1 0 -1.191762 0.965191 1.665071 27 1 0 -2.915151 1.369076 2.003067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1996726 0.3387608 0.3042070 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 456.5939379622 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178611054084 A.U. after 14 cycles Convg = 0.6694D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636440 0.000622952 -0.000322640 2 6 0.000476024 0.000179934 0.000057078 3 6 -0.000514118 0.000118665 -0.000125277 4 6 -0.000255612 -0.000212260 0.000273967 5 8 -0.000198130 -0.000558665 0.000047000 6 1 -0.000103858 0.000063395 -0.000100862 7 1 0.000198146 0.000932594 0.000323481 8 8 0.000103420 -0.000076103 -0.000052987 9 8 -0.000140435 -0.000136246 0.000068367 10 6 0.000150958 -0.000736606 -0.000328565 11 6 -0.000229441 -0.000002240 0.000141910 12 1 0.000316833 0.000089151 0.000178922 13 1 -0.000173609 -0.000018508 -0.000006860 14 1 0.000002803 -0.000053965 0.000064418 15 1 -0.000012784 0.000016464 -0.000008621 16 6 -0.000101158 -0.000398066 -0.000121243 17 1 0.000063756 0.000027502 0.000036625 18 1 0.000019922 0.000157734 0.000021175 19 6 -0.000116109 -0.000060290 -0.000060947 20 1 0.000073115 0.000059442 0.000031145 21 1 -0.000027832 -0.000056545 0.000011553 22 6 -0.000198167 0.000125798 0.000074380 23 1 0.000029642 0.000017096 -0.000017015 24 1 0.000034555 -0.000039456 0.000000114 25 6 -0.000078917 -0.000057617 -0.000222446 26 1 0.000002312 -0.000067043 -0.000005851 27 1 0.000042245 0.000062884 0.000043180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932594 RMS 0.000233177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000661285 RMS 0.000102361 Search for a local minimum. Step number 40 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 39 40 DE= -4.02D-05 DEPred=-1.63D-05 R= 2.47D+00 SS= 1.41D+00 RLast= 4.81D-01 DXNew= 2.3872D+00 1.4444D+00 Trust test= 2.47D+00 RLast= 4.81D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00014 0.00108 0.00330 0.00366 0.00579 Eigenvalues --- 0.00826 0.00919 0.01086 0.01431 0.01759 Eigenvalues --- 0.01916 0.02294 0.02526 0.03223 0.03471 Eigenvalues --- 0.03683 0.03967 0.04233 0.04445 0.04565 Eigenvalues --- 0.04901 0.04945 0.05167 0.05236 0.05341 Eigenvalues --- 0.05571 0.05844 0.06242 0.07879 0.08131 Eigenvalues --- 0.08243 0.08327 0.08555 0.08782 0.09011 Eigenvalues --- 0.09449 0.11738 0.11987 0.12210 0.14299 Eigenvalues --- 0.15096 0.18315 0.19264 0.19424 0.20733 Eigenvalues --- 0.23690 0.24169 0.24655 0.25214 0.25698 Eigenvalues --- 0.27386 0.28209 0.29525 0.30063 0.30420 Eigenvalues --- 0.30805 0.30975 0.31116 0.31160 0.31206 Eigenvalues --- 0.31429 0.31480 0.32158 0.32869 0.33493 Eigenvalues --- 0.35727 0.39595 0.40115 0.43938 0.46022 Eigenvalues --- 0.49988 0.58046 0.79091 0.97142 0.98519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-5.74558953D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26872 -2.35342 0.62532 0.96719 -0.50781 Iteration 1 RMS(Cart)= 0.00675497 RMS(Int)= 0.02138172 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.02137930 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.02137688 Iteration 4 RMS(Cart)= 0.00000684 RMS(Int)= 0.02137447 Iteration 5 RMS(Cart)= 0.00000683 RMS(Int)= 0.02137207 Iteration 6 RMS(Cart)= 0.00000682 RMS(Int)= 0.02136966 Iteration 7 RMS(Cart)= 0.00000681 RMS(Int)= 0.02136727 Iteration 8 RMS(Cart)= 0.00000680 RMS(Int)= 0.02136487 Iteration 9 RMS(Cart)= 0.00000679 RMS(Int)= 0.02136248 Iteration 10 RMS(Cart)= 0.00000678 RMS(Int)= 0.02136009 Iteration 11 RMS(Cart)= 0.00000677 RMS(Int)= 0.02135771 Iteration 12 RMS(Cart)= 0.00000676 RMS(Int)= 0.02135532 Iteration 13 RMS(Cart)= 0.00000675 RMS(Int)= 0.02135295 Iteration 14 RMS(Cart)= 0.00000674 RMS(Int)= 0.02135057 Iteration 15 RMS(Cart)= 0.00000673 RMS(Int)= 0.02134821 Iteration 16 RMS(Cart)= 0.00000672 RMS(Int)= 0.02134584 Iteration 17 RMS(Cart)= 0.00000670 RMS(Int)= 0.02134348 Iteration 18 RMS(Cart)= 0.00000669 RMS(Int)= 0.02134112 Iteration 19 RMS(Cart)= 0.00000668 RMS(Int)= 0.02133876 Iteration 20 RMS(Cart)= 0.00000667 RMS(Int)= 0.02133641 Iteration 21 RMS(Cart)= 0.00000666 RMS(Int)= 0.02133406 Iteration 22 RMS(Cart)= 0.00000665 RMS(Int)= 0.02133172 Iteration 23 RMS(Cart)= 0.00000664 RMS(Int)= 0.02132938 Iteration 24 RMS(Cart)= 0.00000663 RMS(Int)= 0.02132704 Iteration 25 RMS(Cart)= 0.00000662 RMS(Int)= 0.02132471 Iteration 26 RMS(Cart)= 0.00000661 RMS(Int)= 0.02132238 Iteration 27 RMS(Cart)= 0.00000660 RMS(Int)= 0.02132005 Iteration 28 RMS(Cart)= 0.00000659 RMS(Int)= 0.02131773 Iteration 29 RMS(Cart)= 0.00000658 RMS(Int)= 0.02131541 Iteration 30 RMS(Cart)= 0.00000657 RMS(Int)= 0.02131310 Iteration 31 RMS(Cart)= 0.00000656 RMS(Int)= 0.02131079 Iteration 32 RMS(Cart)= 0.00000655 RMS(Int)= 0.02130848 Iteration 33 RMS(Cart)= 0.00000654 RMS(Int)= 0.02130617 Iteration 34 RMS(Cart)= 0.00000653 RMS(Int)= 0.02130387 Iteration 35 RMS(Cart)= 0.00000652 RMS(Int)= 0.02130157 Iteration 36 RMS(Cart)= 0.00000651 RMS(Int)= 0.02129928 Iteration 37 RMS(Cart)= 0.00000650 RMS(Int)= 0.02129699 Iteration 38 RMS(Cart)= 0.00000649 RMS(Int)= 0.02129470 Iteration 39 RMS(Cart)= 0.00000648 RMS(Int)= 0.02129242 Iteration 40 RMS(Cart)= 0.00000647 RMS(Int)= 0.02129014 Iteration 41 RMS(Cart)= 0.00000646 RMS(Int)= 0.02128786 Iteration 42 RMS(Cart)= 0.00000645 RMS(Int)= 0.02128559 Iteration 43 RMS(Cart)= 0.00000644 RMS(Int)= 0.02128332 Iteration 44 RMS(Cart)= 0.00000643 RMS(Int)= 0.02128105 Iteration 45 RMS(Cart)= 0.00000642 RMS(Int)= 0.02127879 Iteration 46 RMS(Cart)= 0.00000641 RMS(Int)= 0.02127653 Iteration 47 RMS(Cart)= 0.00000640 RMS(Int)= 0.02127428 Iteration 48 RMS(Cart)= 0.00000639 RMS(Int)= 0.02127202 Iteration 49 RMS(Cart)= 0.00000638 RMS(Int)= 0.02126978 Iteration 50 RMS(Cart)= 0.00000637 RMS(Int)= 0.02126753 Iteration 51 RMS(Cart)= 0.00000636 RMS(Int)= 0.02126529 Iteration 52 RMS(Cart)= 0.00000635 RMS(Int)= 0.02126305 Iteration 53 RMS(Cart)= 0.00000634 RMS(Int)= 0.02126082 Iteration 54 RMS(Cart)= 0.00000633 RMS(Int)= 0.02125858 Iteration 55 RMS(Cart)= 0.00000632 RMS(Int)= 0.02125636 Iteration 56 RMS(Cart)= 0.00000631 RMS(Int)= 0.02125413 Iteration 57 RMS(Cart)= 0.00000630 RMS(Int)= 0.02125191 Iteration 58 RMS(Cart)= 0.00000629 RMS(Int)= 0.02124969 Iteration 59 RMS(Cart)= 0.00000629 RMS(Int)= 0.02124748 Iteration 60 RMS(Cart)= 0.00000628 RMS(Int)= 0.02124527 Iteration 61 RMS(Cart)= 0.00000627 RMS(Int)= 0.02124306 Iteration 62 RMS(Cart)= 0.00000626 RMS(Int)= 0.02124085 Iteration 63 RMS(Cart)= 0.00000625 RMS(Int)= 0.02123865 Iteration 64 RMS(Cart)= 0.00000624 RMS(Int)= 0.02123645 Iteration 65 RMS(Cart)= 0.00000623 RMS(Int)= 0.02123426 Iteration 66 RMS(Cart)= 0.00000622 RMS(Int)= 0.02123207 Iteration 67 RMS(Cart)= 0.00000621 RMS(Int)= 0.02122988 Iteration 68 RMS(Cart)= 0.00000620 RMS(Int)= 0.02122770 Iteration 69 RMS(Cart)= 0.00000619 RMS(Int)= 0.02122551 Iteration 70 RMS(Cart)= 0.00000618 RMS(Int)= 0.02122334 Iteration 71 RMS(Cart)= 0.00000617 RMS(Int)= 0.02122116 Iteration 72 RMS(Cart)= 0.00000616 RMS(Int)= 0.02121899 Iteration 73 RMS(Cart)= 0.00000615 RMS(Int)= 0.02121682 Iteration 74 RMS(Cart)= 0.00000614 RMS(Int)= 0.02121466 Iteration 75 RMS(Cart)= 0.00000613 RMS(Int)= 0.02121250 Iteration 76 RMS(Cart)= 0.00000612 RMS(Int)= 0.02121034 Iteration 77 RMS(Cart)= 0.00000612 RMS(Int)= 0.02120818 Iteration 78 RMS(Cart)= 0.00000611 RMS(Int)= 0.02120603 Iteration 79 RMS(Cart)= 0.00000610 RMS(Int)= 0.02120388 Iteration 80 RMS(Cart)= 0.00000609 RMS(Int)= 0.02120174 Iteration 81 RMS(Cart)= 0.00000608 RMS(Int)= 0.02119960 Iteration 82 RMS(Cart)= 0.00000607 RMS(Int)= 0.02119746 Iteration 83 RMS(Cart)= 0.00000606 RMS(Int)= 0.02119532 Iteration 84 RMS(Cart)= 0.00000605 RMS(Int)= 0.02119319 Iteration 85 RMS(Cart)= 0.00000604 RMS(Int)= 0.02119106 Iteration 86 RMS(Cart)= 0.00000603 RMS(Int)= 0.02118894 Iteration 87 RMS(Cart)= 0.00000602 RMS(Int)= 0.02118681 Iteration 88 RMS(Cart)= 0.00000601 RMS(Int)= 0.02118469 Iteration 89 RMS(Cart)= 0.00000601 RMS(Int)= 0.02118258 Iteration 90 RMS(Cart)= 0.00000600 RMS(Int)= 0.02118047 Iteration 91 RMS(Cart)= 0.00000599 RMS(Int)= 0.02117836 Iteration 92 RMS(Cart)= 0.00000598 RMS(Int)= 0.02117625 Iteration 93 RMS(Cart)= 0.00000597 RMS(Int)= 0.02117415 Iteration 94 RMS(Cart)= 0.00000596 RMS(Int)= 0.02117204 Iteration 95 RMS(Cart)= 0.00000595 RMS(Int)= 0.02116995 Iteration 96 RMS(Cart)= 0.00000594 RMS(Int)= 0.02116785 Iteration 97 RMS(Cart)= 0.00000593 RMS(Int)= 0.02116576 Iteration 98 RMS(Cart)= 0.00000592 RMS(Int)= 0.02116368 Iteration 99 RMS(Cart)= 0.00000592 RMS(Int)= 0.02116159 Iteration100 RMS(Cart)= 0.00000591 RMS(Int)= 0.02115951 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00656211 RMS(Int)= 0.02085128 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.02085047 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.02084967 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.02084886 Iteration 5 RMS(Cart)= 0.00000227 RMS(Int)= 0.02084806 Iteration 6 RMS(Cart)= 0.00000227 RMS(Int)= 0.02084726 Iteration 7 RMS(Cart)= 0.00000227 RMS(Int)= 0.02084645 Iteration 8 RMS(Cart)= 0.00000226 RMS(Int)= 0.02084565 Iteration 9 RMS(Cart)= 0.00000226 RMS(Int)= 0.02084485 Iteration 10 RMS(Cart)= 0.00000226 RMS(Int)= 0.02084406 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.02084326 Iteration 12 RMS(Cart)= 0.00000225 RMS(Int)= 0.02084246 Iteration 13 RMS(Cart)= 0.00000225 RMS(Int)= 0.02084167 Iteration 14 RMS(Cart)= 0.00000225 RMS(Int)= 0.02084087 Iteration 15 RMS(Cart)= 0.00000224 RMS(Int)= 0.02084008 Iteration 16 RMS(Cart)= 0.00000224 RMS(Int)= 0.02083929 Iteration 17 RMS(Cart)= 0.00000224 RMS(Int)= 0.02083850 Iteration 18 RMS(Cart)= 0.00000223 RMS(Int)= 0.02083771 Iteration 19 RMS(Cart)= 0.00000223 RMS(Int)= 0.02083692 Iteration 20 RMS(Cart)= 0.00000223 RMS(Int)= 0.02083613 Iteration 21 RMS(Cart)= 0.00000222 RMS(Int)= 0.02083535 Iteration 22 RMS(Cart)= 0.00000222 RMS(Int)= 0.02083456 Iteration 23 RMS(Cart)= 0.00000222 RMS(Int)= 0.02083378 Iteration 24 RMS(Cart)= 0.00000222 RMS(Int)= 0.02083299 Iteration 25 RMS(Cart)= 0.00000221 RMS(Int)= 0.02083221 Iteration 26 RMS(Cart)= 0.00000221 RMS(Int)= 0.02083143 Iteration 27 RMS(Cart)= 0.00000221 RMS(Int)= 0.02083065 Iteration 28 RMS(Cart)= 0.00000220 RMS(Int)= 0.02082987 Iteration 29 RMS(Cart)= 0.00000220 RMS(Int)= 0.02082909 Iteration 30 RMS(Cart)= 0.00000220 RMS(Int)= 0.02082831 Iteration 31 RMS(Cart)= 0.00000219 RMS(Int)= 0.02082754 Iteration 32 RMS(Cart)= 0.00000219 RMS(Int)= 0.02082676 Iteration 33 RMS(Cart)= 0.00000219 RMS(Int)= 0.02082599 Iteration 34 RMS(Cart)= 0.00000219 RMS(Int)= 0.02082521 Iteration 35 RMS(Cart)= 0.00000218 RMS(Int)= 0.02082444 Iteration 36 RMS(Cart)= 0.00000218 RMS(Int)= 0.02082367 Iteration 37 RMS(Cart)= 0.00000218 RMS(Int)= 0.02082290 Iteration 38 RMS(Cart)= 0.00000217 RMS(Int)= 0.02082213 Iteration 39 RMS(Cart)= 0.00000217 RMS(Int)= 0.02082136 Iteration 40 RMS(Cart)= 0.00000217 RMS(Int)= 0.02082060 Iteration 41 RMS(Cart)= 0.00000217 RMS(Int)= 0.02081983 Iteration 42 RMS(Cart)= 0.00000216 RMS(Int)= 0.02081907 Iteration 43 RMS(Cart)= 0.00000216 RMS(Int)= 0.02081830 Iteration 44 RMS(Cart)= 0.00000216 RMS(Int)= 0.02081754 Iteration 45 RMS(Cart)= 0.00000215 RMS(Int)= 0.02081678 Iteration 46 RMS(Cart)= 0.00000215 RMS(Int)= 0.02081602 Iteration 47 RMS(Cart)= 0.00000215 RMS(Int)= 0.02081526 Iteration 48 RMS(Cart)= 0.00000215 RMS(Int)= 0.02081450 Iteration 49 RMS(Cart)= 0.00000214 RMS(Int)= 0.02081374 Iteration 50 RMS(Cart)= 0.00000214 RMS(Int)= 0.02081298 Iteration 51 RMS(Cart)= 0.00000214 RMS(Int)= 0.02081223 Iteration 52 RMS(Cart)= 0.00000213 RMS(Int)= 0.02081147 Iteration 53 RMS(Cart)= 0.00000213 RMS(Int)= 0.02081072 Iteration 54 RMS(Cart)= 0.00000213 RMS(Int)= 0.02080997 Iteration 55 RMS(Cart)= 0.00000213 RMS(Int)= 0.02080922 Iteration 56 RMS(Cart)= 0.00000212 RMS(Int)= 0.02080846 Iteration 57 RMS(Cart)= 0.00000212 RMS(Int)= 0.02080771 Iteration 58 RMS(Cart)= 0.00000212 RMS(Int)= 0.02080697 Iteration 59 RMS(Cart)= 0.00000211 RMS(Int)= 0.02080622 Iteration 60 RMS(Cart)= 0.00000211 RMS(Int)= 0.02080547 Iteration 61 RMS(Cart)= 0.00000211 RMS(Int)= 0.02080473 Iteration 62 RMS(Cart)= 0.00000211 RMS(Int)= 0.02080398 Iteration 63 RMS(Cart)= 0.00000210 RMS(Int)= 0.02080324 Iteration 64 RMS(Cart)= 0.00000210 RMS(Int)= 0.02080249 Iteration 65 RMS(Cart)= 0.00000210 RMS(Int)= 0.02080175 Iteration 66 RMS(Cart)= 0.00000209 RMS(Int)= 0.02080101 Iteration 67 RMS(Cart)= 0.00000209 RMS(Int)= 0.02080027 Iteration 68 RMS(Cart)= 0.00000209 RMS(Int)= 0.02079953 Iteration 69 RMS(Cart)= 0.00000209 RMS(Int)= 0.02079879 Iteration 70 RMS(Cart)= 0.00000208 RMS(Int)= 0.02079806 Iteration 71 RMS(Cart)= 0.00000208 RMS(Int)= 0.02079732 Iteration 72 RMS(Cart)= 0.00000208 RMS(Int)= 0.02079659 Iteration 73 RMS(Cart)= 0.00000208 RMS(Int)= 0.02079585 Iteration 74 RMS(Cart)= 0.00000207 RMS(Int)= 0.02079512 Iteration 75 RMS(Cart)= 0.00000207 RMS(Int)= 0.02079439 Iteration 76 RMS(Cart)= 0.00000207 RMS(Int)= 0.02079366 Iteration 77 RMS(Cart)= 0.00000206 RMS(Int)= 0.02079293 Iteration 78 RMS(Cart)= 0.00000206 RMS(Int)= 0.02079220 Iteration 79 RMS(Cart)= 0.00000206 RMS(Int)= 0.02079147 Iteration 80 RMS(Cart)= 0.00000206 RMS(Int)= 0.02079074 Iteration 81 RMS(Cart)= 0.00000205 RMS(Int)= 0.02079002 Iteration 82 RMS(Cart)= 0.00000205 RMS(Int)= 0.02078929 Iteration 83 RMS(Cart)= 0.00000205 RMS(Int)= 0.02078857 Iteration 84 RMS(Cart)= 0.00000205 RMS(Int)= 0.02078784 Iteration 85 RMS(Cart)= 0.00000204 RMS(Int)= 0.02078712 Iteration 86 RMS(Cart)= 0.00000204 RMS(Int)= 0.02078640 Iteration 87 RMS(Cart)= 0.00000204 RMS(Int)= 0.02078568 Iteration 88 RMS(Cart)= 0.00000203 RMS(Int)= 0.02078496 Iteration 89 RMS(Cart)= 0.00000203 RMS(Int)= 0.02078424 Iteration 90 RMS(Cart)= 0.00000203 RMS(Int)= 0.02078352 Iteration 91 RMS(Cart)= 0.00000203 RMS(Int)= 0.02078280 Iteration 92 RMS(Cart)= 0.00000202 RMS(Int)= 0.02078209 Iteration 93 RMS(Cart)= 0.00000202 RMS(Int)= 0.02078137 Iteration 94 RMS(Cart)= 0.00000202 RMS(Int)= 0.02078066 Iteration 95 RMS(Cart)= 0.00000202 RMS(Int)= 0.02077995 Iteration 96 RMS(Cart)= 0.00000201 RMS(Int)= 0.02077924 Iteration 97 RMS(Cart)= 0.00000201 RMS(Int)= 0.02077852 Iteration 98 RMS(Cart)= 0.00000201 RMS(Int)= 0.02077781 Iteration 99 RMS(Cart)= 0.00000201 RMS(Int)= 0.02077710 Iteration100 RMS(Cart)= 0.00000200 RMS(Int)= 0.02077640 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00636936 RMS(Int)= 0.02032248 New curvilinear step failed, DQL= 8.21D+00 SP=-1.02D-03. Iteration 1 RMS(Cart)= 0.00617676 RMS(Int)= 0.01979544 New curvilinear step failed, DQL= 8.21D+00 SP=-3.24D-03. Iteration 1 RMS(Cart)= 0.00598429 RMS(Int)= 0.01927032 New curvilinear step failed, DQL= 8.21D+00 SP=-5.53D-03. New curvilinear step failed, DQL= 8.19D+00 SP=-1.76D-03. Iteration 1 RMS(Cart)= 0.00559986 RMS(Int)= 0.01822648 New curvilinear step failed, DQL= 8.21D+00 SP=-1.04D-02. Iteration 1 RMS(Cart)= 0.00540793 RMS(Int)= 0.01770816 New curvilinear step failed, DQL= 8.21D+00 SP=-1.29D-02. Iteration 1 RMS(Cart)= 0.00521621 RMS(Int)= 0.01719251 New curvilinear step failed, DQL= 8.21D+00 SP=-1.55D-02. Iteration 1 RMS(Cart)= 0.00502474 RMS(Int)= 0.01667980 Iteration 2 RMS(Cart)= 0.00018698 RMS(Int)= 0.01661076 Iteration 3 RMS(Cart)= 0.00018525 RMS(Int)= 0.01654235 Iteration 4 RMS(Cart)= 0.00018355 RMS(Int)= 0.01647456 New curvilinear step failed, DQL= 8.21D+00 SP=-1.87D-02. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.06754970 RMS(Int)= 0.60574318 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.91075081 RMS(Int)= 0.65264487 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82930 0.00009 0.00037 0.00006 0.00274 2.83204 R2 2.66561 -0.00066 -0.00086 -0.00103 0.00956 2.67517 R3 2.29873 0.00007 0.00004 0.00007 0.00165 2.30038 R4 2.54906 -0.00024 0.00024 -0.00036 0.00604 2.55510 R5 2.06145 0.00001 -0.00009 0.00011 0.00896 2.07041 R6 7.74444 0.00020 0.06708 0.02159 0.09130 7.83573 R7 2.82956 -0.00005 -0.00095 0.00104 0.00981 2.83937 R8 5.94962 -0.00015 0.07330 0.02513 0.09960 6.04922 R9 8.07054 -0.00012 0.07341 0.02439 0.09970 8.17024 R10 2.06075 0.00004 0.00022 0.00029 0.00055 2.06131 R11 2.66187 0.00020 0.00078 0.00011 0.00155 2.66341 R12 2.29902 0.00000 -0.00032 0.00025 0.00919 2.30821 R13 2.12123 0.00004 0.00050 -0.00088 -0.00012 2.12112 R14 2.86103 -0.00001 -0.00029 -0.00044 -0.00007 2.86096 R15 2.11739 0.00003 -0.00009 -0.00018 0.00031 2.11770 R16 7.47629 -0.00014 0.06483 0.02075 0.08531 7.56160 R17 2.86586 0.00012 0.00093 -0.00027 0.00152 2.86738 R18 2.12045 -0.00004 0.00022 -0.00014 0.00025 2.12071 R19 2.11824 0.00000 -0.00011 -0.00015 0.00016 2.11840 R20 2.86711 0.00012 -0.00001 -0.00018 0.00039 2.86750 R21 2.11892 -0.00004 0.00035 -0.00052 0.00042 2.11935 R22 2.12166 0.00004 -0.00007 -0.00008 0.00004 2.12170 R23 2.86015 0.00013 -0.00029 0.00025 0.00045 2.86059 R24 2.86633 0.00005 0.00016 -0.00053 -0.00001 2.86632 R25 2.12096 -0.00008 -0.00004 -0.00023 -0.00012 2.12084 R26 2.11825 0.00005 0.00027 0.00007 0.00062 2.11887 R27 2.86675 0.00017 0.00038 -0.00012 0.00106 2.86781 R28 2.11939 -0.00001 -0.00020 0.00001 -0.00012 2.11927 R29 2.11974 -0.00005 -0.00001 -0.00007 0.00029 2.12003 R30 2.11926 0.00001 0.00036 -0.00007 0.00063 2.11989 R31 2.11986 -0.00008 0.00001 -0.00047 -0.00039 2.11947 A1 1.88947 0.00007 0.00025 -0.00017 0.00202 1.89149 A2 2.35355 -0.00025 -0.00143 -0.00007 -0.00451 2.34903 A3 2.04017 0.00019 0.00119 0.00024 0.00249 2.04266 A4 1.88363 0.00017 -0.00077 0.00159 -0.00232 1.88131 A5 2.12390 -0.00002 0.00043 -0.00076 0.00044 2.12433 A6 2.27565 -0.00015 0.00034 -0.00083 0.00188 2.27754 A7 1.88601 -0.00028 0.00087 -0.00218 0.00186 1.88787 A8 1.53571 -0.00003 -0.04876 -0.01614 -0.06448 1.47123 A9 2.27464 0.00010 -0.00187 0.00119 -0.00237 2.27227 A10 2.14627 0.00021 0.06234 0.02367 0.08551 2.23178 A11 2.12253 0.00018 0.00099 0.00099 0.00050 2.12302 A12 1.15032 -0.00003 0.00050 -0.00065 -0.00068 1.14964 A13 1.88897 0.00015 -0.00060 0.00132 -0.00139 1.88758 A14 2.34999 0.00008 0.00100 -0.00045 0.00324 2.35324 A15 2.04422 -0.00024 -0.00041 -0.00087 -0.00185 2.04237 A16 1.87668 -0.00010 0.00025 -0.00056 -0.00017 1.87651 A17 3.12146 -0.00010 0.02768 0.00446 0.00884 3.13030 A18 1.89669 0.00019 0.00633 0.00013 0.00653 1.90322 A19 1.87995 -0.00019 -0.00239 -0.00171 -0.00474 1.87522 A20 0.24648 -0.00003 0.00768 0.00104 0.00983 0.25631 A21 1.90744 0.00000 -0.00298 0.00163 -0.00039 1.90705 A22 1.91525 0.00007 0.00073 0.00047 0.00150 1.91675 A23 2.13204 0.00018 0.01037 0.00106 0.01202 2.14405 A24 1.94953 -0.00016 -0.00255 -0.00038 -0.00367 1.94586 A25 1.70128 -0.00012 -0.01695 -0.00254 -0.01972 1.68155 A26 1.91357 0.00010 0.00084 -0.00018 0.00075 1.91432 A27 1.83162 -0.00004 0.00586 0.00128 0.00699 1.83861 A28 1.90205 -0.00006 -0.00110 -0.00004 -0.00125 1.90080 A29 1.91416 -0.00005 0.00150 -0.00026 0.00088 1.91505 A30 1.94909 0.00017 -0.00105 0.00092 0.00059 1.94968 A31 1.87138 0.00004 -0.00014 0.00030 0.00043 1.87181 A32 1.91201 -0.00003 0.00023 -0.00083 -0.00122 1.91080 A33 1.91347 -0.00008 0.00058 -0.00013 0.00054 1.91401 A34 1.73352 0.00000 0.00564 0.00222 0.00897 1.74249 A35 1.86958 0.00001 0.00008 0.00028 0.00039 1.86997 A36 1.91287 0.00004 -0.00066 0.00032 -0.00029 1.91258 A37 1.91152 0.00004 0.00041 -0.00026 0.00034 1.91185 A38 1.90502 0.00003 -0.00116 -0.00009 -0.00116 1.90386 A39 1.91188 0.00001 -0.00071 -0.00047 -0.00149 1.91040 A40 1.95115 -0.00013 0.00195 0.00023 0.00213 1.95328 A41 1.89978 -0.00004 -0.00005 -0.00006 -0.00036 1.89942 A42 1.91393 -0.00002 -0.00140 0.00017 -0.00105 1.91289 A43 1.95373 0.00010 0.00151 0.00080 0.00257 1.95630 A44 1.87094 0.00002 -0.00028 0.00020 -0.00026 1.87068 A45 1.91050 -0.00005 0.00027 -0.00094 -0.00071 1.90979 A46 1.91306 -0.00001 -0.00012 -0.00020 -0.00032 1.91274 A47 1.96027 0.00001 0.00015 0.00028 0.00066 1.96093 A48 1.90292 -0.00005 0.00023 -0.00009 0.00002 1.90293 A49 1.91338 0.00003 -0.00085 0.00008 -0.00068 1.91270 A50 1.91631 0.00003 0.00048 0.00007 0.00075 1.91706 A51 1.90292 -0.00003 0.00015 -0.00072 -0.00084 1.90208 A52 1.86567 0.00001 -0.00018 0.00039 0.00005 1.86572 A53 1.96200 -0.00001 -0.00034 -0.00004 -0.00057 1.96143 A54 1.91568 0.00000 -0.00034 0.00014 -0.00014 1.91554 A55 1.90260 0.00002 0.00069 -0.00025 0.00056 1.90316 A56 1.90293 -0.00002 -0.00066 0.00006 -0.00029 1.90265 A57 1.91244 0.00002 0.00127 -0.00024 0.00080 1.91323 A58 1.86573 -0.00002 -0.00063 0.00036 -0.00035 1.86538 D1 -0.00288 0.00004 0.00128 0.00008 0.00130 -0.00159 D2 3.13654 0.00001 0.00148 -0.00057 0.00085 3.13739 D3 3.13903 0.00000 0.00041 0.00064 0.00082 3.13985 D4 -0.00473 -0.00003 0.00061 0.00000 0.00037 -0.00436 D5 0.00126 -0.00004 -0.00161 -0.00018 -0.00172 -0.00046 D6 -3.14059 -0.00001 -0.00092 -0.00063 -0.00134 3.14126 D7 0.00319 -0.00003 -0.00042 0.00005 -0.00035 0.00285 D8 2.17000 0.00013 0.04848 0.01893 0.06798 2.23798 D9 3.13969 0.00000 -0.00321 0.00024 -0.00250 3.13719 D10 -3.13598 0.00001 -0.00065 0.00077 0.00016 -3.13582 D11 -0.96917 0.00017 0.04825 0.01965 0.06848 -0.90069 D12 0.00052 0.00003 -0.00344 0.00096 -0.00199 -0.00147 D13 -0.00250 0.00000 -0.00057 -0.00016 -0.00071 -0.00321 D14 3.13837 -0.00003 -0.00078 0.00032 -0.00041 3.13796 D15 -1.74165 0.00015 0.03468 0.01148 0.04466 -1.69699 D16 1.39922 0.00013 0.03447 0.01195 0.04497 1.44418 D17 -3.13953 -0.00002 0.00194 -0.00033 0.00123 -3.13831 D18 0.00134 -0.00004 0.00172 0.00015 0.00153 0.00287 D19 0.20058 0.00013 0.05439 0.02346 -3.12847 -2.92788 D20 2.12575 -0.00020 0.03120 0.01466 3.12530 -1.03214 D21 -2.18129 -0.00003 0.02042 0.01060 3.10953 0.92824 D22 -1.12160 0.00020 0.07028 0.02647 0.09627 -1.02533 D23 2.01431 0.00022 0.06716 0.02667 0.09387 2.10818 D24 0.00474 0.00002 -0.00701 -0.00103 -0.00732 -0.00257 D25 0.00064 0.00003 0.00136 0.00021 0.00151 0.00215 D26 -3.14038 0.00005 0.00153 -0.00017 0.00126 -3.13912 D27 -1.29262 0.00009 -0.00356 -0.00140 -3.08275 1.90781 D28 2.91669 0.00001 -0.00657 -0.00108 -3.08545 -0.16876 D29 2.13498 -0.00020 0.04163 -0.00055 -3.03871 -0.90372 D30 0.83886 0.00001 -0.00452 -0.00078 -3.08341 -2.24455 D31 3.13030 0.00002 -0.00873 0.00155 -0.00666 3.12364 D32 -1.10918 0.00001 -0.00868 0.00175 -0.00637 -1.11555 D33 1.01560 0.00000 -0.00761 0.00203 -0.00468 1.01092 D34 -1.10134 -0.00005 -0.00753 -0.00016 -0.00771 -1.10905 D35 0.94236 -0.00006 -0.00747 0.00003 -0.00741 0.93494 D36 3.06714 -0.00008 -0.00640 0.00031 -0.00573 3.06141 D37 -3.07148 -0.00006 0.00801 0.00218 0.00989 -3.06160 D38 -1.02778 -0.00007 0.00807 0.00238 0.01018 -1.01760 D39 1.09700 -0.00009 0.00914 0.00266 0.01187 1.10887 D40 1.02461 0.00001 -0.00767 -0.00033 -0.00819 1.01642 D41 3.06831 0.00000 -0.00761 -0.00013 -0.00789 3.06042 D42 -1.09009 -0.00002 -0.00654 0.00015 -0.00621 -1.09629 D43 -0.04979 -0.00025 0.06730 0.01080 0.07621 0.02642 D44 -0.37100 0.00006 0.01428 0.00962 0.02417 -0.34683 D45 -2.44791 -0.00001 0.02169 0.01050 0.03202 -2.41589 D46 1.86832 -0.00006 0.02500 0.01125 0.03630 1.90462 D47 -1.53047 -0.00009 0.00513 -0.00366 0.00103 -1.52944 D48 0.59754 -0.00009 0.00601 -0.00345 0.00243 0.59996 D49 2.63441 -0.00009 0.00544 -0.00299 0.00212 2.63653 D50 0.56894 0.00003 0.00949 -0.00265 0.00659 0.57553 D51 2.69694 0.00004 0.01036 -0.00244 0.00799 2.70493 D52 -1.54937 0.00004 0.00980 -0.00198 0.00769 -1.54168 D53 2.69586 0.00008 0.00930 -0.00244 0.00656 2.70241 D54 -1.45932 0.00008 0.01017 -0.00223 0.00796 -1.45137 D55 0.57755 0.00008 0.00960 -0.00177 0.00765 0.58520 D56 -1.77599 -0.00004 -0.00686 -0.00480 -0.01229 -1.78828 D57 0.35201 -0.00004 -0.00599 -0.00459 -0.01089 0.34112 D58 2.38889 -0.00004 -0.00656 -0.00413 -0.01120 2.37769 D59 0.48305 -0.00001 0.00354 0.00304 0.00687 0.48993 D60 -1.63805 0.00002 0.00485 0.00291 0.00772 -1.63033 D61 2.60707 0.00003 0.00541 0.00254 0.00789 2.61496 D62 -1.62585 -0.00002 0.00545 0.00305 0.00888 -1.61697 D63 2.53623 0.00001 0.00676 0.00291 0.00972 2.54595 D64 0.49816 0.00001 0.00732 0.00254 0.00990 0.50806 D65 2.60824 -0.00001 0.00515 0.00325 0.00876 2.61699 D66 0.48713 0.00002 0.00646 0.00311 0.00960 0.49673 D67 -1.55093 0.00002 0.00702 0.00274 0.00978 -1.54116 D68 -1.08751 -0.00001 0.00640 0.00077 0.00729 -1.08022 D69 0.95421 -0.00002 0.00525 0.00108 0.00619 0.96040 D70 3.08142 0.00001 0.00513 0.00147 0.00677 3.08819 D71 -3.13002 -0.00006 0.00735 0.00031 0.00766 -3.12236 D72 -1.08830 -0.00007 0.00620 0.00061 0.00655 -1.08174 D73 1.03891 -0.00004 0.00609 0.00101 0.00714 1.04605 D74 1.03528 -0.00001 0.00775 0.00081 0.00893 1.04422 D75 3.07701 -0.00002 0.00660 0.00112 0.00783 3.08484 D76 -1.07897 0.00001 0.00649 0.00152 0.00841 -1.07056 D77 2.68073 0.00005 -0.00223 -0.00337 -0.00565 2.67508 D78 -1.47410 0.00003 -0.00335 -0.00319 -0.00641 -1.48050 D79 0.56233 0.00001 -0.00377 -0.00286 -0.00654 0.55579 D80 -1.55675 0.00009 -0.00231 -0.00347 -0.00586 -1.56261 D81 0.57161 0.00007 -0.00343 -0.00328 -0.00661 0.56500 D82 2.60803 0.00005 -0.00385 -0.00296 -0.00674 2.60129 D83 0.55716 0.00005 -0.00296 -0.00375 -0.00693 0.55022 D84 2.68551 0.00003 -0.00408 -0.00357 -0.00768 2.67783 D85 -1.56125 0.00002 -0.00451 -0.00324 -0.00782 -1.56906 D86 0.47278 -0.00005 -0.00978 0.00159 -0.00848 0.46430 D87 -1.64758 -0.00001 -0.01052 0.00147 -0.00948 -1.65706 D88 2.59707 -0.00002 -0.01066 0.00138 -0.00948 2.58758 D89 -1.63526 -0.00003 -0.01088 0.00178 -0.00922 -1.64449 D90 2.52756 0.00001 -0.01162 0.00165 -0.01022 2.51734 D91 0.48902 0.00000 -0.01175 0.00156 -0.01022 0.47880 D92 2.60049 -0.00002 -0.01063 0.00220 -0.00831 2.59217 D93 0.48012 0.00002 -0.01136 0.00207 -0.00931 0.47082 D94 -1.55841 0.00000 -0.01150 0.00198 -0.00931 -1.56773 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.415165 0.001800 NO RMS Displacement 0.067550 0.001200 NO Predicted change in Energy=-4.062225D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.861465 -1.172287 0.712076 2 6 0 1.665126 -0.563091 1.378117 3 6 0 1.924560 0.749477 1.573149 4 6 0 3.297639 1.040360 1.036824 5 8 0 3.831726 -0.158797 0.523763 6 1 0 0.777838 -1.157073 1.623637 7 1 0 -0.889919 1.194737 0.114535 8 8 0 3.998510 2.037738 0.959601 9 8 0 3.147488 -2.290737 0.325934 10 6 0 -1.874184 1.363215 -0.398032 11 6 0 -1.824054 0.745405 -1.779281 12 1 0 -2.023816 2.470619 -0.482279 13 1 0 1.308321 1.529760 2.021751 14 1 0 -2.815404 0.898673 -2.282408 15 1 0 -1.051660 1.269293 -2.400251 16 6 0 -1.979161 -1.375607 -0.425321 17 1 0 -2.184643 -2.464763 -0.596493 18 1 0 -1.161558 -1.309607 0.341324 19 6 0 -3.222301 -0.703996 0.117827 20 1 0 -4.042483 -0.790135 -0.643380 21 1 0 -3.567904 -1.241185 1.039348 22 6 0 -2.985262 0.759742 0.440827 23 1 0 -2.726698 0.872974 1.526192 24 1 0 -3.936609 1.329582 0.271076 25 6 0 -1.510892 -0.738140 -1.719543 26 1 0 -0.405505 -0.896866 -1.826103 27 1 0 -1.998830 -1.250479 -2.589808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498652 0.000000 3 C 2.304867 1.352101 0.000000 4 C 2.278490 2.313577 1.502532 0.000000 5 O 1.415638 2.363796 2.358698 1.409418 0.000000 6 H 2.274351 1.095616 2.225411 3.394475 3.395955 7 H 4.475795 3.348859 3.201110 4.290698 4.928839 8 O 3.414440 3.519112 2.517404 1.221452 2.245560 9 O 1.217311 2.507837 3.506280 3.409416 2.247774 10 C 5.485205 4.403643 4.323504 5.376877 5.976926 11 C 5.642561 4.884230 5.029008 5.852281 6.173285 12 H 6.209929 5.125696 4.772504 5.715872 6.497178 13 H 3.380616 2.218468 1.090796 2.273099 3.385671 14 H 6.744083 5.967524 6.111861 6.957490 7.292269 15 H 5.564211 5.001462 4.991594 5.548180 5.868285 16 C 4.976612 4.146492 4.873285 5.984930 6.012304 17 H 5.370851 4.726115 5.650154 6.708877 6.539813 18 H 4.042403 3.101994 3.909136 5.088271 5.127429 19 C 6.130631 5.049270 5.542628 6.811531 7.086701 20 H 7.046119 6.059273 6.548970 7.749270 7.985235 21 H 6.438061 5.287644 5.866416 7.234718 7.496127 22 C 6.163645 4.924886 5.038711 6.317341 6.879093 23 H 6.006117 4.623021 4.653134 6.046498 6.714338 24 H 7.257247 6.015579 6.032017 7.280410 7.913669 25 C 5.021829 4.439959 4.985696 5.820876 5.823370 26 H 4.146239 3.829614 4.437856 5.065814 4.901096 27 H 5.876309 5.444401 6.059952 6.815643 6.699364 6 7 8 9 10 6 H 0.000000 7 H 3.254199 0.000000 8 O 4.584810 5.032049 0.000000 9 O 2.929927 5.337966 4.456621 0.000000 10 C 4.179977 1.122447 6.065203 6.252414 0.000000 11 C 4.687122 2.158946 6.563067 6.194056 1.513953 12 H 5.044234 1.808254 6.207641 7.075741 1.120639 13 H 2.767486 2.929500 2.936549 4.566676 4.001428 14 H 5.691631 3.088767 7.631350 7.247887 2.156981 15 H 5.042419 2.521085 6.114190 6.143187 2.166622 16 C 3.441951 2.843337 7.021501 5.261594 2.740969 17 H 3.926235 3.946367 7.805467 5.414127 3.845671 18 H 2.329989 2.529221 6.181689 4.419358 2.863295 19 C 4.298122 3.007525 7.769543 6.567745 2.521287 20 H 5.339428 3.801685 8.673175 7.408580 3.065718 21 H 4.385652 3.736389 8.246715 6.834253 3.423104 22 C 4.385674 2.164752 7.118670 6.850492 1.517352 23 H 4.051216 2.338817 6.848804 6.779067 2.160961 24 H 5.498989 3.053688 7.996353 7.955762 2.168509 25 C 4.073161 2.735958 6.725832 5.319309 2.508797 26 H 3.656325 2.894052 5.980584 4.381541 3.050307 27 H 5.046952 3.810805 7.705761 6.005687 3.413329 11 12 13 14 15 11 C 0.000000 12 H 2.167599 0.000000 13 H 4.987468 4.272999 0.000000 14 H 1.122231 2.517556 5.994094 0.000000 15 H 1.121007 2.463105 5.019109 1.806112 0.000000 16 C 2.521103 3.846908 5.023630 3.052937 3.428718 17 H 3.440086 4.939323 5.917112 3.814823 4.298880 18 H 3.026374 3.963826 4.121424 3.807319 3.765506 19 C 2.766745 3.445965 5.398252 2.914660 3.866041 20 H 2.927384 3.838423 6.412171 2.654093 4.033964 21 H 3.864223 4.298494 5.693929 4.022352 4.946193 22 C 2.505492 2.168780 4.639731 2.732062 3.474217 23 H 3.428877 2.660915 4.118048 3.809720 4.287165 24 H 3.001352 2.351232 5.533013 2.821890 3.932246 25 C 1.517413 3.477074 5.204672 2.167423 2.168881 26 H 2.170605 3.970484 4.861244 3.039702 2.332253 27 H 2.161262 4.276549 6.319292 2.319514 2.698576 16 17 18 19 20 16 C 0.000000 17 H 1.121509 0.000000 18 H 1.122754 1.805710 0.000000 19 C 1.513761 2.165015 2.159486 0.000000 20 H 2.155835 2.501629 3.088563 1.122299 0.000000 21 H 2.165048 2.467090 2.506476 1.121255 1.805615 22 C 2.514393 3.480583 2.760073 1.517579 2.166873 23 H 3.069745 3.992506 2.935513 2.171624 3.033854 24 H 3.410956 4.268386 3.830295 2.160823 2.310982 25 C 1.516790 2.167120 2.166976 2.511179 2.751323 26 H 2.160504 2.671250 2.332319 3.427887 3.825942 27 H 2.168190 2.341435 3.048943 3.021062 2.859548 21 22 23 24 25 21 H 0.000000 22 C 2.168273 0.000000 23 H 2.326868 1.121470 0.000000 24 H 2.708325 1.121871 1.802136 0.000000 25 C 3.477906 3.014070 3.822129 3.757943 0.000000 26 H 4.281371 3.812934 4.445015 4.671609 1.121798 27 H 3.953840 3.768128 4.688316 4.312350 1.121577 26 27 26 H 0.000000 27 H 1.801935 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479201 1.187861 -0.145062 2 6 0 1.488123 0.415229 -0.961616 3 6 0 1.810734 -0.894752 -0.871896 4 6 0 3.020946 -1.019866 0.009771 5 8 0 3.394798 0.273007 0.428310 6 1 0 0.674464 0.912203 -1.501384 7 1 0 -1.262115 -1.267200 -0.055815 8 8 0 3.701260 -1.951478 0.411289 9 8 0 2.644039 2.367247 0.107371 10 6 0 -2.337091 -1.409653 0.234048 11 6 0 -2.629898 -0.582519 1.467809 12 1 0 -2.482140 -2.497149 0.462403 13 1 0 1.334019 -1.769194 -1.316791 14 1 0 -3.709776 -0.711847 1.744469 15 1 0 -2.018804 -0.958472 2.329133 16 6 0 -2.495874 1.289540 -0.215460 17 1 0 -2.756296 2.378560 -0.278680 18 1 0 -1.517666 1.151708 -0.749021 19 6 0 -3.560613 0.471819 -0.914841 20 1 0 -4.540395 0.628517 -0.390409 21 1 0 -3.685771 0.838428 -1.967051 22 6 0 -3.226381 -1.008437 -0.928082 23 1 0 -2.713872 -1.274323 -1.889504 24 1 0 -4.180089 -1.598189 -0.893004 25 6 0 -2.338859 0.889048 1.239052 26 1 0 -1.294084 1.125166 1.572405 27 1 0 -3.029982 1.501961 1.875151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197013 0.3252680 0.2924687 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 454.4832576982 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178482298175 A.U. after 14 cycles Convg = 0.5394D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001868643 0.001864015 -0.000324831 2 6 0.002140575 0.003547172 0.000138365 3 6 0.001867236 -0.002893279 -0.002086322 4 6 0.002183227 0.003852439 0.000190611 5 8 -0.004400483 -0.002043010 0.001384464 6 1 0.002688750 0.002070356 -0.000825664 7 1 0.000248830 0.000454678 -0.000132245 8 8 -0.006690046 -0.008999429 0.000864309 9 8 -0.000035561 0.002835643 0.000672186 10 6 -0.000432313 -0.000895550 0.000223695 11 6 0.000073327 -0.000001469 0.000122192 12 1 0.000048412 -0.000040404 -0.000003923 13 1 0.000270367 -0.000222883 -0.000130804 14 1 0.000070260 0.000019168 0.000017204 15 1 -0.000049675 -0.000080983 0.000072648 16 6 -0.000119685 -0.000178455 0.000098289 17 1 0.000086355 0.000195816 0.000069345 18 1 -0.000026891 0.000069259 0.000032470 19 6 0.000008114 0.000111327 -0.000050812 20 1 0.000056705 0.000057954 -0.000009435 21 1 0.000029797 0.000059284 -0.000131184 22 6 0.000110501 0.000058668 -0.000157826 23 1 0.000037981 -0.000053668 -0.000046956 24 1 0.000134719 -0.000063001 0.000030458 25 6 0.000053428 0.000230795 -0.000014930 26 1 -0.000176016 -0.000023177 0.000009774 27 1 -0.000046558 0.000068736 -0.000011076 ------------------------------------------------------------------- Cartesian Forces: Max 0.008999429 RMS 0.001701780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011241891 RMS 0.001218495 Search for a local minimum. Step number 41 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 40 DE= 1.29D-04 DEPred=-4.06D-01 R=-3.17D-04 Trust test=-3.17D-04 RLast= 8.19D+00 DXMaxT set to 7.22D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.31656. Iteration 1 RMS(Cart)= 0.04796494 RMS(Int)= 0.17396357 Iteration 2 RMS(Cart)= 0.01827755 RMS(Int)= 0.15842457 Iteration 3 RMS(Cart)= 0.00763416 RMS(Int)= 0.14448078 Iteration 4 RMS(Cart)= 0.00330079 RMS(Int)= 0.13401726 Iteration 5 RMS(Cart)= 0.00153154 RMS(Int)= 0.12851426 Iteration 6 RMS(Cart)= 0.00076960 RMS(Int)= 0.12895281 Iteration 7 RMS(Cart)= 0.01114059 RMS(Int)= 0.13412171 Iteration 8 RMS(Cart)= 0.01853550 RMS(Int)= 0.13711321 Iteration 9 RMS(Cart)= 0.01375834 RMS(Int)= 0.13892692 Iteration 10 RMS(Cart)= 0.00507319 RMS(Int)= 0.13955053 Iteration 11 RMS(Cart)= 0.00123289 RMS(Int)= 0.13975031 Iteration 12 RMS(Cart)= 0.00039041 RMS(Int)= 0.13981615 Iteration 13 RMS(Cart)= 0.00012770 RMS(Int)= 0.13983787 Iteration 14 RMS(Cart)= 0.00004191 RMS(Int)= 0.13984503 Iteration 15 RMS(Cart)= 0.00001380 RMS(Int)= 0.13984740 Iteration 16 RMS(Cart)= 0.00000455 RMS(Int)= 0.13984818 Iteration 17 RMS(Cart)= 0.00000150 RMS(Int)= 0.13984843 Iteration 18 RMS(Cart)= 0.00000049 RMS(Int)= 0.13984852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83204 -0.00223 -0.00087 0.00000 -0.00537 2.82668 R2 2.67517 -0.00615 -0.00303 0.00000 -0.01705 2.65812 R3 2.30038 -0.00283 -0.00052 0.00000 -0.00052 2.29986 R4 2.55510 -0.00589 -0.00191 0.00000 0.01041 2.56551 R5 2.07041 -0.00348 -0.00284 0.00000 -0.00284 2.06758 R6 7.83573 0.00046 -0.02890 0.00000 -0.02572 7.81002 R7 2.83937 -0.00560 -0.00311 0.00000 0.00824 2.84761 R8 6.04922 -0.00019 -0.03153 0.00000 -0.03549 6.01374 R9 8.17024 -0.00030 -0.03156 0.00000 -0.03930 8.13093 R10 2.06131 -0.00027 -0.00018 0.00000 -0.00036 2.06095 R11 2.66341 -0.00260 -0.00049 0.00000 -0.00452 2.65889 R12 2.30821 -0.01124 -0.00291 0.00000 -0.00291 2.30530 R13 2.12112 -0.00011 0.00004 0.00000 -0.00389 2.11723 R14 2.86096 -0.00038 0.00002 0.00000 -0.00092 2.86003 R15 2.11770 -0.00005 -0.00010 0.00000 -0.00010 2.11760 R16 7.56160 -0.00012 -0.02701 0.00000 -0.01759 7.54401 R17 2.86738 -0.00046 -0.00048 0.00000 -0.00112 2.86626 R18 2.12071 -0.00007 -0.00008 0.00000 -0.00008 2.12063 R19 2.11840 -0.00011 -0.00005 0.00000 -0.00005 2.11835 R20 2.86750 -0.00034 -0.00012 0.00000 -0.00025 2.86724 R21 2.11935 -0.00022 -0.00013 0.00000 -0.00013 2.11921 R22 2.12170 0.00001 -0.00001 0.00000 -0.00001 2.12169 R23 2.86059 -0.00009 -0.00014 0.00000 0.00062 2.86122 R24 2.86632 -0.00005 0.00000 0.00000 0.00002 2.86634 R25 2.12084 -0.00004 0.00004 0.00000 0.00004 2.12088 R26 2.11887 -0.00015 -0.00020 0.00000 -0.00020 2.11867 R27 2.86781 -0.00035 -0.00034 0.00000 -0.00070 2.86711 R28 2.11927 -0.00004 0.00004 0.00000 0.00004 2.11931 R29 2.12003 -0.00015 -0.00009 0.00000 -0.00009 2.11994 R30 2.11989 -0.00017 -0.00020 0.00000 -0.00020 2.11969 R31 2.11947 0.00000 0.00012 0.00000 0.00012 2.11960 A1 1.89149 -0.00044 -0.00064 0.00000 -0.00388 1.88761 A2 2.34903 0.00103 0.00143 0.00000 0.00305 2.35209 A3 2.04266 -0.00060 -0.00079 0.00000 0.00083 2.04349 A4 1.88131 0.00089 0.00074 0.00000 0.02249 1.90380 A5 2.12433 -0.00025 -0.00014 0.00000 -0.01101 2.11332 A6 2.27754 -0.00064 -0.00060 0.00000 -0.01147 2.26607 A7 1.88787 -0.00084 -0.00059 0.00000 -0.03552 1.85235 A8 1.47123 0.00018 0.02041 0.00000 0.02435 1.49559 A9 2.27227 0.00051 0.00075 0.00000 0.05988 2.33214 A10 2.23178 0.00021 -0.02707 0.00000 -0.02043 2.21136 A11 2.12302 0.00033 -0.00016 0.00000 -0.02469 2.09834 A12 1.14964 0.00004 0.00022 0.00000 0.00994 1.15958 A13 1.88758 0.00110 0.00044 0.00000 0.02130 1.90888 A14 2.35324 -0.00094 -0.00103 0.00000 -0.01145 2.34179 A15 2.04237 -0.00016 0.00059 0.00000 -0.00985 2.03251 A16 1.87651 -0.00071 0.00005 0.00000 -0.00446 1.87205 A17 3.13030 0.00013 -0.00280 0.00000 0.00496 3.13526 A18 1.90322 -0.00015 -0.00207 0.00000 -0.00539 1.89783 A19 1.87522 0.00006 0.00150 0.00000 0.00310 1.87831 A20 0.25631 -0.00008 -0.00311 0.00000 0.00130 0.25760 A21 1.90705 -0.00007 0.00012 0.00000 0.00050 1.90755 A22 1.91675 -0.00006 -0.00048 0.00000 -0.00200 1.91474 A23 2.14405 -0.00021 -0.00380 0.00000 -0.00124 2.14281 A24 1.94586 0.00027 0.00116 0.00000 0.00399 1.94985 A25 1.68155 0.00017 0.00624 0.00000 0.00816 1.68971 A26 1.91432 -0.00006 -0.00024 0.00000 -0.00024 1.91408 A27 1.83861 -0.00013 -0.00221 0.00000 -0.00830 1.83030 A28 1.90080 0.00001 0.00040 0.00000 0.00032 1.90112 A29 1.91505 0.00013 -0.00028 0.00000 0.00101 1.91606 A30 1.94968 -0.00023 -0.00019 0.00000 -0.00226 1.94742 A31 1.87181 -0.00004 -0.00014 0.00000 -0.00049 1.87132 A32 1.91080 0.00019 0.00038 0.00000 0.00207 1.91286 A33 1.91401 -0.00005 -0.00017 0.00000 -0.00057 1.91344 A34 1.74249 -0.00004 -0.00284 0.00000 -0.01174 1.73074 A35 1.86997 -0.00001 -0.00012 0.00000 -0.00004 1.86993 A36 1.91258 0.00001 0.00009 0.00000 -0.00008 1.91250 A37 1.91185 -0.00001 -0.00011 0.00000 -0.00040 1.91146 A38 1.90386 0.00000 0.00037 0.00000 0.00022 1.90409 A39 1.91040 0.00007 0.00047 0.00000 0.00045 1.91084 A40 1.95328 -0.00006 -0.00067 0.00000 -0.00014 1.95314 A41 1.89942 0.00012 0.00011 0.00000 0.00062 1.90004 A42 1.91289 -0.00003 0.00033 0.00000 0.00030 1.91319 A43 1.95630 -0.00014 -0.00081 0.00000 -0.00161 1.95469 A44 1.87068 -0.00001 0.00008 0.00000 -0.00004 1.87064 A45 1.90979 0.00005 0.00022 0.00000 0.00058 1.91037 A46 1.91274 0.00002 0.00010 0.00000 0.00022 1.91296 A47 1.96093 -0.00007 -0.00021 0.00000 -0.00141 1.95952 A48 1.90293 0.00010 -0.00001 0.00000 0.00065 1.90358 A49 1.91270 -0.00006 0.00021 0.00000 0.00027 1.91297 A50 1.91706 -0.00011 -0.00024 0.00000 -0.00056 1.91649 A51 1.90208 0.00015 0.00026 0.00000 0.00133 1.90341 A52 1.86572 0.00000 -0.00002 0.00000 -0.00022 1.86550 A53 1.96143 0.00005 0.00018 0.00000 0.00073 1.96216 A54 1.91554 0.00000 0.00004 0.00000 -0.00012 1.91542 A55 1.90316 -0.00004 -0.00018 0.00000 -0.00034 1.90282 A56 1.90265 -0.00009 0.00009 0.00000 -0.00071 1.90194 A57 1.91323 0.00007 -0.00025 0.00000 0.00022 1.91346 A58 1.86538 0.00001 0.00011 0.00000 0.00020 1.86558 D1 -0.00159 0.00000 -0.00041 0.00000 -0.00556 -0.00715 D2 3.13739 0.00001 -0.00027 0.00000 -0.00309 3.13430 D3 3.13985 0.00000 -0.00026 0.00000 -0.00262 3.13723 D4 -0.00436 0.00000 -0.00012 0.00000 -0.00015 -0.00451 D5 -0.00046 -0.00001 0.00054 0.00000 -0.00024 -0.00070 D6 3.14126 -0.00001 0.00042 0.00000 -0.00258 3.13867 D7 0.00285 0.00001 0.00011 0.00000 0.00843 0.01127 D8 2.23798 0.00018 -0.02152 0.00000 -0.00977 2.22821 D9 3.13719 0.00005 0.00079 0.00000 -0.01403 3.12316 D10 -3.13582 0.00000 -0.00005 0.00000 0.00567 -3.13016 D11 -0.90069 0.00017 -0.02168 0.00000 -0.01253 -0.91322 D12 -0.00147 0.00004 0.00063 0.00000 -0.01679 -0.01827 D13 -0.00321 -0.00002 0.00023 0.00000 -0.00882 -0.01204 D14 3.13796 -0.00009 0.00013 0.00000 -0.01061 3.12736 D15 -1.69699 0.00034 -0.01414 0.00000 -0.00416 -1.70115 D16 1.44418 0.00027 -0.01423 0.00000 -0.00595 1.43824 D17 -3.13831 -0.00005 -0.00039 0.00000 0.00956 -3.12874 D18 0.00287 -0.00012 -0.00049 0.00000 0.00778 0.01065 D19 -2.92788 0.00042 0.99036 0.00000 -0.89599 2.45931 D20 -1.03214 -0.00047 -0.98936 0.00000 -0.92529 -1.95743 D21 0.92824 -0.00006 -0.98437 0.00000 -0.94669 -0.01845 D22 -1.02533 0.00020 -0.03048 0.00000 0.01179 -1.01354 D23 2.10818 0.00024 -0.02972 0.00000 -0.01315 2.09502 D24 -0.00257 0.00003 0.00232 0.00000 0.00261 0.00003 D25 0.00215 0.00002 -0.00048 0.00000 0.00541 0.00755 D26 -3.13912 0.00007 -0.00040 0.00000 0.00684 -3.13228 D27 1.90781 -0.00008 0.97589 0.00000 0.95478 2.86259 D28 -0.16876 0.00004 0.97674 0.00000 0.95838 0.78962 D29 -0.90372 -0.00021 0.96195 0.00000 0.92186 0.01813 D30 -2.24455 0.00012 0.97610 0.00000 0.95661 -1.28794 D31 3.12364 -0.00001 0.00211 0.00000 0.00279 3.12642 D32 -1.11555 0.00002 0.00202 0.00000 0.00296 -1.11259 D33 1.01092 -0.00010 0.00148 0.00000 0.00143 1.01235 D34 -1.10905 -0.00006 0.00244 0.00000 0.00224 -1.10682 D35 0.93494 -0.00003 0.00235 0.00000 0.00241 0.93735 D36 3.06141 -0.00015 0.00181 0.00000 0.00088 3.06229 D37 -3.06160 -0.00009 -0.00313 0.00000 -0.00634 -3.06793 D38 -1.01760 -0.00006 -0.00322 0.00000 -0.00616 -1.02376 D39 1.10887 -0.00018 -0.00376 0.00000 -0.00769 1.10118 D40 1.01642 0.00000 0.00259 0.00000 0.00321 1.01964 D41 3.06042 0.00004 0.00250 0.00000 0.00339 3.06381 D42 -1.09629 -0.00009 0.00196 0.00000 0.00186 -1.09444 D43 0.02642 -0.00029 -0.02413 0.00000 -0.02676 -0.00034 D44 -0.34683 -0.00011 -0.00765 0.00000 0.01045 -0.33638 D45 -2.41589 -0.00006 -0.01014 0.00000 0.00711 -2.40877 D46 1.90462 -0.00002 -0.01149 0.00000 0.00656 1.91118 D47 -1.52944 0.00013 -0.00033 0.00000 0.00231 -1.52713 D48 0.59996 0.00001 -0.00077 0.00000 0.00111 0.60108 D49 2.63653 0.00003 -0.00067 0.00000 0.00136 2.63789 D50 0.57553 0.00007 -0.00209 0.00000 -0.00155 0.57398 D51 2.70493 -0.00005 -0.00253 0.00000 -0.00274 2.70219 D52 -1.54168 -0.00003 -0.00243 0.00000 -0.00249 -1.54418 D53 2.70241 0.00013 -0.00208 0.00000 -0.00159 2.70082 D54 -1.45137 0.00001 -0.00252 0.00000 -0.00279 -1.45416 D55 0.58520 0.00003 -0.00242 0.00000 -0.00254 0.58266 D56 -1.78828 0.00024 0.00389 0.00000 0.00391 -1.78437 D57 0.34112 0.00012 0.00345 0.00000 0.00272 0.34384 D58 2.37769 0.00014 0.00354 0.00000 0.00297 2.38066 D59 0.48993 -0.00010 -0.00218 0.00000 -0.00332 0.48661 D60 -1.63033 -0.00002 -0.00244 0.00000 -0.00282 -1.63315 D61 2.61496 -0.00001 -0.00250 0.00000 -0.00279 2.61217 D62 -1.61697 -0.00009 -0.00281 0.00000 -0.00365 -1.62062 D63 2.54595 0.00000 -0.00308 0.00000 -0.00315 2.54280 D64 0.50806 0.00000 -0.00313 0.00000 -0.00312 0.50494 D65 2.61699 -0.00012 -0.00277 0.00000 -0.00394 2.61306 D66 0.49673 -0.00004 -0.00304 0.00000 -0.00344 0.49330 D67 -1.54116 -0.00003 -0.00309 0.00000 -0.00341 -1.54457 D68 -1.08022 -0.00002 -0.00231 0.00000 -0.00234 -1.08257 D69 0.96040 0.00002 -0.00196 0.00000 -0.00187 0.95853 D70 3.08819 -0.00007 -0.00214 0.00000 -0.00246 3.08573 D71 -3.12236 -0.00002 -0.00242 0.00000 -0.00238 -3.12474 D72 -1.08174 0.00002 -0.00207 0.00000 -0.00190 -1.08365 D73 1.04605 -0.00007 -0.00226 0.00000 -0.00249 1.04355 D74 1.04422 -0.00007 -0.00283 0.00000 -0.00300 1.04122 D75 3.08484 -0.00003 -0.00248 0.00000 -0.00252 3.08231 D76 -1.07056 -0.00012 -0.00266 0.00000 -0.00312 -1.07367 D77 2.67508 0.00004 0.00179 0.00000 0.00211 2.67719 D78 -1.48050 0.00000 0.00203 0.00000 0.00194 -1.47856 D79 0.55579 0.00001 0.00207 0.00000 0.00190 0.55769 D80 -1.56261 0.00006 0.00185 0.00000 0.00209 -1.56052 D81 0.56500 0.00003 0.00209 0.00000 0.00192 0.56692 D82 2.60129 0.00004 0.00213 0.00000 0.00188 2.60317 D83 0.55022 0.00007 0.00219 0.00000 0.00258 0.55281 D84 2.67783 0.00004 0.00243 0.00000 0.00242 2.68025 D85 -1.56906 0.00005 0.00247 0.00000 0.00237 -1.56669 D86 0.46430 0.00014 0.00269 0.00000 0.00312 0.46741 D87 -1.65706 0.00014 0.00300 0.00000 0.00364 -1.65342 D88 2.58758 0.00012 0.00300 0.00000 0.00345 2.59104 D89 -1.64449 0.00005 0.00292 0.00000 0.00298 -1.64150 D90 2.51734 0.00005 0.00323 0.00000 0.00350 2.52085 D91 0.47880 0.00003 0.00324 0.00000 0.00332 0.48212 D92 2.59217 0.00002 0.00263 0.00000 0.00257 2.59474 D93 0.47082 0.00003 0.00295 0.00000 0.00309 0.47391 D94 -1.56773 0.00000 0.00295 0.00000 0.00291 -1.56482 Item Value Threshold Converged? Maximum Force 0.011242 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.128611 0.001800 NO RMS Displacement 0.029442 0.001200 NO Predicted change in Energy=-2.032653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887303 -1.163498 0.672099 2 6 0 1.679272 -0.594647 1.346284 3 6 0 1.888255 0.723940 1.592787 4 6 0 3.260343 1.038126 1.054842 5 8 0 3.828548 -0.130158 0.514494 6 1 0 0.808644 -1.219513 1.566817 7 1 0 -0.888902 1.194739 0.111915 8 8 0 3.939185 2.050005 0.996011 9 8 0 3.198800 -2.264662 0.257876 10 6 0 -1.868284 1.365522 -0.404725 11 6 0 -1.809312 0.734950 -1.779307 12 1 0 -2.011595 2.472583 -0.502679 13 1 0 1.281816 1.510505 2.043308 14 1 0 -2.794522 0.890351 -2.293620 15 1 0 -1.027438 1.246890 -2.398329 16 6 0 -1.984957 -1.369473 -0.401227 17 1 0 -2.193213 -2.459746 -0.561100 18 1 0 -1.172765 -1.297470 0.370604 19 6 0 -3.229958 -0.686911 0.124656 20 1 0 -4.044396 -0.776581 -0.642319 21 1 0 -3.585820 -1.212889 1.048610 22 6 0 -2.986810 0.778250 0.434664 23 1 0 -2.732852 0.899937 1.520222 24 1 0 -3.933546 1.352659 0.255133 25 6 0 -1.505278 -0.749426 -1.699739 26 1 0 -0.400234 -0.915650 -1.796893 27 1 0 -1.990492 -1.269019 -2.567305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495812 0.000000 3 C 2.325551 1.357612 0.000000 4 C 2.265569 2.291434 1.506892 0.000000 5 O 1.406618 2.350959 2.378431 1.407026 0.000000 6 H 2.263731 1.094114 2.223341 3.371925 3.378446 7 H 4.487183 3.364682 3.182332 4.257919 4.916478 8 O 3.396760 3.496295 2.514140 1.219912 2.235444 9 O 1.217034 2.506501 3.525799 3.398140 2.240210 10 C 5.492823 4.415139 4.302705 5.342316 5.961201 11 C 5.627760 4.869021 5.004312 5.815988 6.147796 12 H 6.212921 5.142865 4.759996 5.681274 6.474270 13 H 3.407065 2.252882 1.090606 2.261587 3.393359 14 H 6.730298 5.955581 6.087713 6.920652 7.265810 15 H 5.528354 4.973898 4.970287 5.509360 5.827641 16 C 4.993332 4.132883 4.833243 5.952297 6.014257 17 H 5.386342 4.702431 5.606556 6.677399 6.545646 18 H 4.073450 3.095162 3.866481 5.057236 5.137747 19 C 6.160171 5.059786 5.508359 6.779750 7.091153 20 H 7.065823 6.062015 6.514876 7.715746 7.983691 21 H 6.484251 5.309616 5.832060 7.206736 7.512019 22 C 6.191281 4.948557 5.011034 6.283238 6.876095 23 H 6.046753 4.661639 4.625027 6.012825 6.717482 24 H 7.282094 6.040393 6.006495 7.245033 7.906714 25 C 5.009175 4.409487 4.952535 5.787418 5.808272 26 H 4.118889 3.782453 4.406288 5.034825 4.882838 27 H 5.856429 5.407229 6.026851 6.783373 6.682493 6 7 8 9 10 6 H 0.000000 7 H 3.290443 0.000000 8 O 4.562439 4.982321 0.000000 9 O 2.918648 5.357058 4.439523 0.000000 10 C 4.211334 1.120390 6.013092 6.268383 0.000000 11 C 4.676555 2.152970 6.517436 6.182958 1.513464 12 H 5.086073 1.808605 6.151132 7.082948 1.120588 13 H 2.811393 2.922671 2.906802 4.595049 3.992120 14 H 5.686590 3.083932 7.583487 7.237689 2.156763 15 H 5.017641 2.514605 6.069092 6.103074 2.166922 16 C 3.420510 2.835460 6.981444 5.301614 2.737485 17 H 3.882957 3.938202 7.769733 5.457343 3.842227 18 H 2.315812 2.521627 6.142373 4.478699 2.859442 19 C 4.321320 3.003550 7.723120 6.620874 2.519302 20 H 5.350558 3.796329 8.626197 7.449069 3.062763 21 H 4.424917 3.734626 8.202130 6.911046 3.422033 22 C 4.436023 2.163064 7.064126 6.895820 1.516760 23 H 4.127522 2.338887 6.790695 6.840519 2.160942 24 H 5.552023 3.052099 7.938204 7.997211 2.168153 25 C 4.030584 2.727964 6.689249 5.315689 2.506360 26 H 3.587236 2.887228 5.951973 4.358320 3.049107 27 H 4.992853 3.802871 7.672953 5.991803 3.410645 11 12 13 14 15 11 C 0.000000 12 H 2.165656 0.000000 13 H 4.976841 4.272494 0.000000 14 H 1.122188 2.514737 5.984151 0.000000 15 H 1.120981 2.462596 5.013012 1.805732 0.000000 16 C 2.521617 3.843488 4.994179 3.056690 3.427917 17 H 3.440565 4.936017 5.884017 3.819207 4.298092 18 H 3.026225 3.959743 4.087497 3.809822 3.763227 19 C 2.768574 3.443888 5.372706 2.919832 3.867317 20 H 2.927980 3.835211 6.388418 2.658503 4.034853 21 H 3.866157 4.297369 5.665701 4.027440 4.947446 22 C 2.507996 2.168045 4.620076 2.737348 3.476293 23 H 3.430312 2.661871 4.094383 3.814353 4.287640 24 H 3.005475 2.349980 5.515659 2.829708 3.936688 25 C 1.517280 3.474284 5.185131 2.168804 2.168326 26 H 2.170321 3.968829 4.843828 3.039900 2.330599 27 H 2.160940 4.273490 6.300120 2.320398 2.699227 16 17 18 19 20 16 C 0.000000 17 H 1.121438 0.000000 18 H 1.122748 1.805622 0.000000 19 C 1.514091 2.165189 2.159935 0.000000 20 H 2.156603 2.503301 3.089273 1.122319 0.000000 21 H 2.165481 2.466814 2.507924 1.121152 1.805519 22 C 2.512994 3.479362 2.757441 1.517210 2.166999 23 H 3.066193 3.988807 2.929863 2.170900 3.034377 24 H 3.411424 4.269593 3.828634 2.161460 2.313303 25 C 1.516801 2.166783 2.167311 2.511343 2.750635 26 H 2.159904 2.669492 2.332516 3.428121 3.825219 27 H 2.168414 2.341748 3.049721 3.020229 2.857725 21 22 23 24 25 21 H 0.000000 22 C 2.168035 0.000000 23 H 2.326801 1.121489 0.000000 24 H 2.707869 1.121823 1.801964 0.000000 25 C 3.478056 3.014035 3.820404 3.759890 0.000000 26 H 4.281728 3.813073 4.443053 4.673365 1.121692 27 H 3.952603 3.767730 4.686508 4.314490 1.121642 26 27 26 H 0.000000 27 H 1.802034 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500326 1.179677 -0.140652 2 6 0 1.495011 0.425139 -0.951497 3 6 0 1.777523 -0.901149 -0.886243 4 6 0 2.988641 -1.028079 0.001341 5 8 0 3.394257 0.251474 0.423172 6 1 0 0.691135 0.945292 -1.480939 7 1 0 -1.262842 -1.261297 -0.018081 8 8 0 3.650607 -1.969163 0.406740 9 8 0 2.687398 2.354775 0.114929 10 6 0 -2.333648 -1.393992 0.283650 11 6 0 -2.611136 -0.520737 1.488224 12 1 0 -2.478173 -2.471199 0.556513 13 1 0 1.307393 -1.792032 -1.304245 14 1 0 -3.687302 -0.639115 1.783452 15 1 0 -1.989419 -0.862725 2.356043 16 6 0 -2.490263 1.282231 -0.270540 17 1 0 -2.747931 2.368699 -0.374552 18 1 0 -1.517717 1.119957 -0.807554 19 6 0 -3.564688 0.440930 -0.926509 20 1 0 -4.538554 0.619517 -0.398028 21 1 0 -3.700714 0.766873 -1.990576 22 6 0 -3.231621 -1.038715 -0.885958 23 1 0 -2.726555 -1.340857 -1.840608 24 1 0 -4.184591 -1.627047 -0.821148 25 6 0 -2.320879 0.939843 1.197372 26 1 0 -1.272863 1.187711 1.511085 27 1 0 -3.005563 1.578654 1.814795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211726 0.3268836 0.2935954 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 454.8953862423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.177946847711 A.U. after 13 cycles Convg = 0.4568D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001234467 0.000575538 0.000468191 2 6 -0.006532303 0.008913054 0.006203604 3 6 0.011398843 -0.013413865 -0.010991355 4 6 0.002038942 0.009499496 0.002329818 5 8 -0.001120563 0.000616358 0.000536605 6 1 0.001232407 0.001388723 -0.000259555 7 1 0.001378372 0.000604416 0.000893563 8 8 -0.003731766 -0.004286388 0.000684994 9 8 -0.000556261 0.000521627 0.000471668 10 6 -0.000778027 -0.000024040 -0.000387624 11 6 -0.000373455 -0.000352507 -0.000067679 12 1 0.000132121 0.000120012 0.000196668 13 1 -0.001576274 -0.003797285 0.000462777 14 1 0.000065906 -0.000151263 -0.000012742 15 1 -0.000043433 0.000023425 0.000112488 16 6 -0.000428352 -0.000241077 0.000049042 17 1 0.000068509 0.000142558 0.000072950 18 1 -0.000059935 0.000092321 0.000005973 19 6 0.000100702 -0.000165830 -0.000157519 20 1 0.000123531 0.000052051 -0.000011177 21 1 0.000028920 0.000004034 -0.000097124 22 6 -0.000126695 0.000007417 -0.000189942 23 1 0.000090104 0.000019467 -0.000047226 24 1 0.000077329 -0.000123059 0.000005699 25 6 -0.000054861 -0.000022702 -0.000266159 26 1 -0.000092663 -0.000028357 -0.000047857 27 1 -0.000026628 0.000025879 0.000041922 ------------------------------------------------------------------- Cartesian Forces: Max 0.013413865 RMS 0.003051116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012450244 RMS 0.001468500 Search for a local minimum. Step number 42 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 39 42 40 ITU= 0 -1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.97341. Iteration 1 RMS(Cart)= 0.00539896 RMS(Int)= 0.40705713 Iteration 2 RMS(Cart)= 0.00363665 RMS(Int)= 0.40380218 Iteration 3 RMS(Cart)= 0.00350931 RMS(Int)= 0.40048871 Iteration 4 RMS(Cart)= 0.00350405 RMS(Int)= 0.39699299 Iteration 5 RMS(Cart)= 0.00407937 RMS(Int)= 0.39263296 Iteration 6 RMS(Cart)= 0.00964773 RMS(Int)= 0.38020819 Iteration 7 RMS(Cart)= 0.03088276 RMS(Int)= 0.35085428 Iteration 8 RMS(Cart)= 0.01041374 RMS(Int)= 0.33500249 Iteration 9 RMS(Cart)= 0.00491736 RMS(Int)= 0.30229571 Iteration 10 RMS(Cart)= 0.00265878 RMS(Int)= 0.27005559 Iteration 11 RMS(Cart)= 0.00149558 RMS(Int)= 0.23412045 Iteration 12 RMS(Cart)= 0.00096408 RMS(Int)= 0.19654945 Iteration 13 RMS(Cart)= 0.00080778 RMS(Int)= 0.15825108 Iteration 14 RMS(Cart)= 0.00083167 RMS(Int)= 0.11985397 Iteration 15 RMS(Cart)= 0.00090287 RMS(Int)= 0.08175040 Iteration 16 RMS(Cart)= 0.00099675 RMS(Int)= 0.04417506 Iteration 17 RMS(Cart)= 0.00110477 RMS(Int)= 0.00725661 Iteration 18 RMS(Cart)= 0.00022536 RMS(Int)= 0.00012611 Iteration 19 RMS(Cart)= 0.00000159 RMS(Int)= 0.00012383 Iteration 20 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82668 -0.00159 0.00255 0.00000 0.00256 2.82923 R2 2.65812 0.00162 0.00729 0.00000 0.00731 2.66543 R3 2.29986 -0.00077 -0.00110 0.00000 -0.00110 2.29876 R4 2.56551 -0.01245 -0.01602 0.00000 -0.01598 2.54953 R5 2.06758 -0.00183 -0.00596 0.00000 -0.00596 2.06161 R6 7.81002 -0.00013 -0.06384 0.00000 -0.06370 7.74632 R7 2.84761 -0.00404 -0.01757 0.00000 -0.01759 2.83003 R8 6.01374 -0.00053 -0.06241 0.00000 -0.06239 5.95135 R9 8.13093 0.00045 -0.05879 0.00000 -0.05871 8.07222 R10 2.06095 -0.00166 -0.00019 0.00000 -0.00045 2.06050 R11 2.65889 -0.00088 0.00290 0.00000 0.00290 2.66180 R12 2.30530 -0.00567 -0.00612 0.00000 -0.00612 2.29918 R13 2.11723 0.00099 0.00390 0.00000 0.00393 2.12116 R14 2.86003 0.00043 0.00097 0.00000 0.00094 2.86097 R15 2.11760 0.00008 -0.00020 0.00000 -0.00020 2.11740 R16 7.54401 0.00009 -0.06592 0.00000 -0.06610 7.47792 R17 2.86626 -0.00005 -0.00039 0.00000 -0.00042 2.86584 R18 2.12063 -0.00007 -0.00017 0.00000 -0.00017 2.12046 R19 2.11835 -0.00008 -0.00010 0.00000 -0.00010 2.11824 R20 2.86724 0.00004 -0.00013 0.00000 -0.00014 2.86710 R21 2.11921 -0.00016 -0.00028 0.00000 -0.00028 2.11893 R22 2.12169 -0.00003 -0.00002 0.00000 -0.00002 2.12166 R23 2.86122 -0.00042 -0.00104 0.00000 -0.00101 2.86021 R24 2.86634 0.00006 -0.00001 0.00000 -0.00001 2.86633 R25 2.12088 -0.00009 0.00008 0.00000 0.00008 2.12096 R26 2.11867 -0.00009 -0.00041 0.00000 -0.00041 2.11826 R27 2.86711 0.00014 -0.00035 0.00000 -0.00037 2.86674 R28 2.11931 -0.00002 0.00008 0.00000 0.00008 2.11939 R29 2.11994 -0.00013 -0.00019 0.00000 -0.00019 2.11975 R30 2.11969 -0.00008 -0.00042 0.00000 -0.00042 2.11927 R31 2.11960 -0.00003 0.00026 0.00000 0.00026 2.11986 A1 1.88761 0.00012 0.00181 0.00000 0.00182 1.88943 A2 2.35209 -0.00057 0.00142 0.00000 0.00141 2.35350 A3 2.04349 0.00045 -0.00323 0.00000 -0.00323 2.04025 A4 1.90380 -0.00247 -0.01963 0.00000 -0.01966 1.88414 A5 2.11332 0.00167 0.01029 0.00000 0.01031 2.12363 A6 2.26607 0.00080 0.00933 0.00000 0.00935 2.27541 A7 1.85235 0.00734 0.03276 0.00000 0.03279 1.88514 A8 1.49559 -0.00366 0.03906 0.00000 0.03886 1.53445 A9 2.33214 -0.00632 -0.05597 0.00000 -0.05591 2.27623 A10 2.21136 0.00035 -0.06335 0.00000 -0.06339 2.14796 A11 2.09834 -0.00101 0.02355 0.00000 0.02346 2.12180 A12 1.15958 -0.00026 -0.00901 0.00000 -0.00888 1.15069 A13 1.90888 -0.00411 -0.01938 0.00000 -0.01940 1.88948 A14 2.34179 0.00111 0.00799 0.00000 0.00800 2.34978 A15 2.03251 0.00300 0.01140 0.00000 0.01141 2.04392 A16 1.87205 -0.00087 0.00451 0.00000 0.00452 1.87657 A17 3.13526 -0.00016 -0.01343 0.00000 -0.01280 3.12247 A18 1.89783 0.00045 -0.00111 0.00000 -0.00151 1.89633 A19 1.87831 -0.00037 0.00160 0.00000 0.00186 1.88017 A20 0.25760 -0.00013 -0.01083 0.00000 -0.01013 0.24748 A21 1.90755 0.00024 -0.00011 0.00000 -0.00003 1.90751 A22 1.91474 0.00019 0.00049 0.00000 0.00049 1.91523 A23 2.14281 0.00037 -0.01049 0.00000 -0.01018 2.13263 A24 1.94985 -0.00064 -0.00031 0.00000 -0.00022 1.94963 A25 1.68971 -0.00022 0.01125 0.00000 0.01108 1.70079 A26 1.91408 0.00015 -0.00049 0.00000 -0.00051 1.91357 A27 1.83030 0.00023 0.00128 0.00000 0.00103 1.83134 A28 1.90112 0.00003 0.00090 0.00000 0.00090 1.90202 A29 1.91606 -0.00027 -0.00184 0.00000 -0.00180 1.91425 A30 1.94742 0.00044 0.00162 0.00000 0.00155 1.94898 A31 1.87132 0.00009 0.00006 0.00000 0.00005 1.87137 A32 1.91286 -0.00033 -0.00083 0.00000 -0.00077 1.91209 A33 1.91344 0.00002 0.00003 0.00000 0.00001 1.91346 A34 1.73074 0.00055 0.00270 0.00000 0.00289 1.73363 A35 1.86993 -0.00002 -0.00034 0.00000 -0.00034 1.86959 A36 1.91250 0.00006 0.00036 0.00000 0.00036 1.91286 A37 1.91146 0.00007 0.00006 0.00000 0.00005 1.91150 A38 1.90409 0.00003 0.00091 0.00000 0.00091 1.90499 A39 1.91084 0.00008 0.00101 0.00000 0.00102 1.91186 A40 1.95314 -0.00021 -0.00194 0.00000 -0.00193 1.95122 A41 1.90004 -0.00017 -0.00026 0.00000 -0.00023 1.89981 A42 1.91319 -0.00005 0.00072 0.00000 0.00072 1.91391 A43 1.95469 0.00029 -0.00093 0.00000 -0.00096 1.95373 A44 1.87064 0.00007 0.00029 0.00000 0.00029 1.87092 A45 1.91037 -0.00009 0.00012 0.00000 0.00014 1.91051 A46 1.91296 -0.00006 0.00010 0.00000 0.00010 1.91306 A47 1.95952 0.00022 0.00072 0.00000 0.00069 1.96021 A48 1.90358 -0.00019 -0.00065 0.00000 -0.00062 1.90296 A49 1.91297 0.00004 0.00040 0.00000 0.00039 1.91336 A50 1.91649 0.00012 -0.00018 0.00000 -0.00021 1.91629 A51 1.90341 -0.00025 -0.00049 0.00000 -0.00044 1.90298 A52 1.86550 0.00006 0.00016 0.00000 0.00016 1.86566 A53 1.96216 -0.00011 -0.00015 0.00000 -0.00014 1.96202 A54 1.91542 0.00002 0.00025 0.00000 0.00024 1.91566 A55 1.90282 0.00005 -0.00021 0.00000 -0.00021 1.90260 A56 1.90194 0.00010 0.00097 0.00000 0.00095 1.90288 A57 1.91346 -0.00004 -0.00099 0.00000 -0.00098 1.91248 A58 1.86558 -0.00002 0.00015 0.00000 0.00015 1.86573 D1 -0.00715 0.00024 0.00415 0.00000 0.00413 -0.00302 D2 3.13430 0.00009 0.00218 0.00000 0.00217 3.13647 D3 3.13723 0.00007 0.00175 0.00000 0.00174 3.13898 D4 -0.00451 -0.00008 -0.00021 0.00000 -0.00022 -0.00472 D5 -0.00070 0.00003 0.00191 0.00000 0.00191 0.00121 D6 3.13867 0.00016 0.00382 0.00000 0.00381 -3.14071 D7 0.01127 -0.00034 -0.00786 0.00000 -0.00783 0.00345 D8 2.22821 -0.00019 -0.05666 0.00000 -0.05678 2.17143 D9 3.12316 0.00013 0.01609 0.00000 0.01617 3.13933 D10 -3.13016 -0.00017 -0.00567 0.00000 -0.00564 -3.13579 D11 -0.91322 -0.00002 -0.05446 0.00000 -0.05459 -0.96780 D12 -0.01827 0.00030 0.01829 0.00000 0.01836 0.00009 D13 -0.01204 0.00038 0.00928 0.00000 0.00924 -0.00279 D14 3.12736 0.00040 0.01072 0.00000 0.01068 3.13803 D15 -1.70115 -0.00075 -0.03942 0.00000 -0.03931 -1.74047 D16 1.43824 -0.00072 -0.03798 0.00000 -0.03788 1.40036 D17 -3.12874 0.00011 -0.01050 0.00000 -0.01054 -3.13929 D18 0.01065 0.00014 -0.00906 0.00000 -0.00911 0.00154 D19 2.45931 -0.00436 -2.19868 0.00000 -2.19871 0.26060 D20 -1.95743 0.00214 -2.14152 0.00000 -2.14156 2.18420 D21 -0.01845 0.00064 -2.10534 0.00000 -2.10543 -2.12388 D22 -1.01354 -0.00016 -0.10518 0.00000 -0.10510 -1.11865 D23 2.09502 0.00046 -0.07857 0.00000 -0.07845 2.01658 D24 0.00003 0.00000 0.00458 0.00000 0.00464 0.00468 D25 0.00755 -0.00029 -0.00673 0.00000 -0.00671 0.00084 D26 -3.13228 -0.00031 -0.00789 0.00000 -0.00786 -3.14014 D27 2.86259 -0.00011 2.07139 0.00000 2.07148 -1.34912 D28 0.78962 -0.00038 2.07052 0.00000 2.07068 2.86030 D29 0.01813 -0.00064 2.06057 0.00000 2.06024 2.07837 D30 -1.28794 -0.00047 2.07025 0.00000 2.07024 0.78230 D31 3.12642 0.00013 0.00378 0.00000 0.00368 3.13010 D32 -1.11259 0.00011 0.00332 0.00000 0.00323 -1.10936 D33 1.01235 0.00025 0.00317 0.00000 0.00304 1.01539 D34 -1.10682 0.00006 0.00533 0.00000 0.00532 -1.10150 D35 0.93735 0.00003 0.00487 0.00000 0.00487 0.94222 D36 3.06229 0.00017 0.00472 0.00000 0.00468 3.06697 D37 -3.06793 -0.00004 -0.00346 0.00000 -0.00343 -3.07137 D38 -1.02376 -0.00007 -0.00391 0.00000 -0.00388 -1.02764 D39 1.10118 0.00007 -0.00406 0.00000 -0.00407 1.09711 D40 1.01964 -0.00006 0.00484 0.00000 0.00486 1.02450 D41 3.06381 -0.00008 0.00438 0.00000 0.00441 3.06822 D42 -1.09444 0.00006 0.00423 0.00000 0.00422 -1.09021 D43 -0.00034 0.00000 -0.04814 0.00000 -0.04860 -0.04894 D44 -0.33638 0.00057 -0.03370 0.00000 -0.03380 -0.37018 D45 -2.40877 0.00032 -0.03810 0.00000 -0.03821 -2.44698 D46 1.91118 0.00019 -0.04172 0.00000 -0.04169 1.86949 D47 -1.52713 -0.00036 -0.00325 0.00000 -0.00284 -1.52997 D48 0.60108 -0.00020 -0.00345 0.00000 -0.00308 0.59799 D49 2.63789 -0.00021 -0.00339 0.00000 -0.00302 2.63487 D50 0.57398 -0.00004 -0.00491 0.00000 -0.00490 0.56909 D51 2.70219 0.00011 -0.00511 0.00000 -0.00514 2.69705 D52 -1.54418 0.00010 -0.00505 0.00000 -0.00508 -1.54926 D53 2.70082 -0.00013 -0.00483 0.00000 -0.00478 2.69604 D54 -1.45416 0.00003 -0.00503 0.00000 -0.00502 -1.45918 D55 0.58266 0.00001 -0.00498 0.00000 -0.00496 0.57770 D56 -1.78437 -0.00023 0.00815 0.00000 0.00790 -1.77647 D57 0.34384 -0.00008 0.00796 0.00000 0.00766 0.35150 D58 2.38066 -0.00009 0.00801 0.00000 0.00771 2.38837 D59 0.48661 0.00013 -0.00346 0.00000 -0.00349 0.48312 D60 -1.63315 0.00006 -0.00477 0.00000 -0.00477 -1.63793 D61 2.61217 0.00004 -0.00496 0.00000 -0.00497 2.60720 D62 -1.62062 0.00003 -0.00509 0.00000 -0.00512 -1.62574 D63 2.54280 -0.00004 -0.00640 0.00000 -0.00640 2.53640 D64 0.50494 -0.00006 -0.00660 0.00000 -0.00660 0.49834 D65 2.61306 0.00010 -0.00469 0.00000 -0.00473 2.60833 D66 0.49330 0.00003 -0.00600 0.00000 -0.00601 0.48728 D67 -1.54457 0.00002 -0.00620 0.00000 -0.00621 -1.55078 D68 -1.08257 -0.00001 -0.00482 0.00000 -0.00482 -1.08738 D69 0.95853 -0.00005 -0.00420 0.00000 -0.00420 0.95433 D70 3.08573 0.00003 -0.00420 0.00000 -0.00421 3.08152 D71 -3.12474 -0.00003 -0.00514 0.00000 -0.00514 -3.12988 D72 -1.08365 -0.00007 -0.00453 0.00000 -0.00452 -1.08817 D73 1.04355 0.00001 -0.00452 0.00000 -0.00453 1.03902 D74 1.04122 -0.00002 -0.00578 0.00000 -0.00579 1.03543 D75 3.08231 -0.00006 -0.00516 0.00000 -0.00517 3.07714 D76 -1.07367 0.00003 -0.00516 0.00000 -0.00518 -1.07886 D77 2.67719 -0.00001 0.00345 0.00000 0.00346 2.68065 D78 -1.47856 0.00001 0.00434 0.00000 0.00434 -1.47422 D79 0.55769 0.00002 0.00452 0.00000 0.00451 0.56220 D80 -1.56052 0.00005 0.00367 0.00000 0.00368 -1.55684 D81 0.56692 0.00007 0.00456 0.00000 0.00455 0.57148 D82 2.60317 0.00008 0.00473 0.00000 0.00472 2.60789 D83 0.55281 0.00000 0.00423 0.00000 0.00425 0.55706 D84 2.68025 0.00003 0.00513 0.00000 0.00513 2.68538 D85 -1.56669 0.00003 0.00530 0.00000 0.00530 -1.56139 D86 0.46741 -0.00010 0.00522 0.00000 0.00525 0.47266 D87 -1.65342 -0.00009 0.00568 0.00000 0.00572 -1.64771 D88 2.59104 -0.00008 0.00587 0.00000 0.00590 2.59693 D89 -1.64150 -0.00002 0.00607 0.00000 0.00607 -1.63543 D90 2.52085 -0.00001 0.00653 0.00000 0.00655 2.52739 D91 0.48212 0.00000 0.00672 0.00000 0.00672 0.48884 D92 2.59474 -0.00002 0.00559 0.00000 0.00559 2.60033 D93 0.47391 0.00000 0.00605 0.00000 0.00606 0.47996 D94 -1.56482 0.00001 0.00624 0.00000 0.00624 -1.55858 Item Value Threshold Converged? Maximum Force 0.012450 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.469817 0.001800 NO RMS Displacement 0.078378 0.001200 NO Predicted change in Energy=-5.136744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797325 -1.213620 0.746551 2 6 0 1.636287 -0.593100 1.459606 3 6 0 1.873639 0.730638 1.567296 4 6 0 3.195024 1.017997 0.923768 5 8 0 3.722427 -0.194504 0.438242 6 1 0 0.786150 -1.188269 1.796106 7 1 0 -0.882974 1.225446 0.126998 8 8 0 3.859613 2.021747 0.747395 9 8 0 3.087392 -2.343223 0.400695 10 6 0 -1.870840 1.381345 -0.382658 11 6 0 -1.801035 0.777233 -1.769111 12 1 0 -2.044600 2.485605 -0.459423 13 1 0 1.273125 1.522318 2.016214 14 1 0 -2.790252 0.919423 -2.279343 15 1 0 -1.032234 1.319234 -2.378746 16 6 0 -1.920257 -1.356121 -0.430373 17 1 0 -2.101343 -2.448225 -0.608720 18 1 0 -1.107150 -1.277390 0.339816 19 6 0 -3.179908 -0.714262 0.110143 20 1 0 -3.992538 -0.806627 -0.658491 21 1 0 -3.522888 -1.266908 1.023072 22 6 0 -2.969480 0.749156 0.449940 23 1 0 -2.711054 0.853477 1.536294 24 1 0 -3.930958 1.304013 0.288844 25 6 0 -1.462965 -0.701003 -1.719702 26 1 0 -0.355473 -0.840467 -1.827885 27 1 0 -1.943240 -1.215100 -2.593447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497165 0.000000 3 C 2.303683 1.349153 0.000000 4 C 2.273693 2.304868 1.497585 0.000000 5 O 1.410484 2.356703 2.355561 1.408562 0.000000 6 H 2.268707 1.090959 2.217474 3.381014 3.384241 7 H 4.458418 3.380773 3.149319 4.160282 4.829374 8 O 3.405298 3.505403 2.506650 1.216676 2.241910 9 O 1.216454 2.507973 3.504679 3.403379 2.240910 10 C 5.459004 4.426320 4.271635 5.244211 5.868715 11 C 5.606868 4.910968 4.963569 5.680684 6.027049 12 H 6.211511 5.168174 4.747641 5.614334 6.422412 13 H 3.379436 2.217362 1.090368 2.267481 3.381797 14 H 6.702755 5.988465 6.048483 6.789195 7.144304 15 H 5.554130 5.050839 4.935767 5.372807 5.730063 16 C 4.864262 4.099174 4.768532 5.799675 5.826125 17 H 5.230484 4.657181 5.535404 6.512658 6.331800 18 H 3.926121 3.041156 3.797892 4.911059 4.950469 19 C 6.031723 5.003145 5.454298 6.656009 6.929648 20 H 6.945648 6.017940 6.459826 7.582469 7.816534 21 H 6.326484 5.221271 5.780041 7.096548 7.347562 22 C 6.098894 4.902465 4.970375 6.188529 6.758124 23 H 5.936230 4.582340 4.586443 5.940034 6.610118 24 H 7.198455 5.996994 5.971310 7.159926 7.800139 25 C 4.949268 4.441285 4.897640 5.624923 5.639287 26 H 4.087433 3.851740 4.354833 4.861226 4.709764 27 H 5.799013 5.443082 5.972122 6.615079 6.506346 6 7 8 9 10 6 H 0.000000 7 H 3.376080 0.000000 8 O 4.566199 4.848827 0.000000 9 O 2.928618 5.345476 4.446289 0.000000 10 C 4.290632 1.122467 5.875817 6.250609 0.000000 11 C 4.823639 2.153824 6.318588 6.192094 1.513960 12 H 5.157316 1.811426 6.044113 7.098924 1.120480 13 H 2.762767 2.882019 2.923910 4.565509 3.957143 14 H 5.817413 3.085747 7.388976 7.236999 2.157800 15 H 5.198411 2.511937 5.847773 6.173346 2.165983 16 C 3.508564 2.837447 6.797355 5.171227 2.738328 17 H 3.963368 3.939741 7.573156 5.287051 3.843156 18 H 2.390252 2.521851 5.976551 4.328266 2.859032 19 C 4.335524 3.006435 7.579359 6.482050 2.519540 20 H 5.385773 3.796801 8.463598 7.321776 3.060214 21 H 4.378536 3.739508 8.086568 6.726188 3.423242 22 C 4.435147 2.164405 6.953019 6.800803 1.516540 23 H 4.057914 2.338023 6.720185 6.717920 2.160320 24 H 5.543863 3.053288 7.836990 7.910251 2.168174 25 C 4.202006 2.730915 6.467594 5.281924 2.508031 26 H 3.815440 2.892719 5.708878 4.367856 3.053107 27 H 5.168990 3.805423 7.437170 5.961946 3.410917 11 12 13 14 15 11 C 0.000000 12 H 2.166366 0.000000 13 H 4.932981 4.250176 0.000000 14 H 1.122098 2.514167 5.943596 0.000000 15 H 1.120926 2.463556 4.967052 1.805646 0.000000 16 C 2.521435 3.843848 4.946605 3.058378 3.426699 17 H 3.440970 4.936415 5.834598 3.821862 4.297643 18 H 3.024983 3.959511 4.039107 3.810356 3.760139 19 C 2.767208 3.442743 5.335251 2.920685 3.865511 20 H 2.923144 3.830520 6.348641 2.655541 4.030132 21 H 3.865174 4.297031 5.636299 4.027746 4.946094 22 C 2.508034 2.167395 4.588104 2.740456 3.475540 23 H 3.429234 2.662872 4.068336 3.817028 4.285196 24 H 3.008196 2.348278 5.487618 2.836318 3.939399 25 C 1.517206 3.475784 5.136771 2.168102 2.168231 26 H 2.170267 3.973486 4.797102 3.037955 2.329326 27 H 2.160820 4.273119 6.251995 2.317817 2.701643 16 17 18 19 20 16 C 0.000000 17 H 1.121290 0.000000 18 H 1.122735 1.805269 0.000000 19 C 1.513559 2.164877 2.160136 0.000000 20 H 2.155999 2.504784 3.089288 1.122363 0.000000 21 H 2.165384 2.465572 2.510526 1.120933 1.805570 22 C 2.511575 3.478170 2.754503 1.517014 2.166963 23 H 3.061938 3.984227 2.923125 2.170607 3.035659 24 H 3.411232 4.269942 3.826242 2.160890 2.314311 25 C 1.516794 2.166701 2.168050 2.509263 2.745189 26 H 2.160437 2.668204 2.335562 3.427727 3.820585 27 H 2.167788 2.341952 3.050731 3.014894 2.847899 21 22 23 24 25 21 H 0.000000 22 C 2.167776 0.000000 23 H 2.327768 1.121530 0.000000 24 H 2.704671 1.121721 1.802021 0.000000 25 C 3.476541 3.013286 3.817806 3.761028 0.000000 26 H 4.282794 3.814239 4.442511 4.675834 1.121469 27 H 3.946794 3.764794 4.682233 4.313299 1.121780 26 27 26 H 0.000000 27 H 1.802065 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470189 1.183336 -0.135601 2 6 0 1.509629 0.468439 -1.034349 3 6 0 1.770177 -0.852908 -0.954532 4 6 0 2.906050 -1.043907 0.002585 5 8 0 3.301442 0.222216 0.476554 6 1 0 0.759330 1.006943 -1.615087 7 1 0 -1.244568 -1.281989 -0.151155 8 8 0 3.514689 -2.008938 0.425167 9 8 0 2.667651 2.347633 0.156258 10 6 0 -2.323499 -1.415047 0.128374 11 6 0 -2.581060 -0.681692 1.427576 12 1 0 -2.506508 -2.511364 0.270044 13 1 0 1.293683 -1.698687 -1.451033 14 1 0 -3.661487 -0.801086 1.706012 15 1 0 -1.973736 -1.143735 2.248643 16 6 0 -2.392251 1.312560 -0.103745 17 1 0 -2.613752 2.411487 -0.079556 18 1 0 -1.421681 1.183056 -0.653068 19 6 0 -3.488866 0.590065 -0.856272 20 1 0 -4.458658 0.733003 -0.309673 21 1 0 -3.611420 1.045319 -1.873236 22 6 0 -3.199883 -0.892813 -0.993729 23 1 0 -2.694876 -1.091985 -1.975121 24 1 0 -4.170473 -1.454995 -1.006557 25 6 0 -2.245959 0.793681 1.314009 26 1 0 -1.194727 0.971571 1.661800 27 1 0 -2.918547 1.374899 1.998261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002150 0.3383938 0.3038851 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 456.5415521867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178611514586 A.U. after 14 cycles Convg = 0.4403D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589488 0.000635001 -0.000300330 2 6 0.000321763 0.000459433 0.000211611 3 6 -0.000177112 -0.000345809 -0.000440296 4 6 -0.000191231 0.000028419 0.000302130 5 8 -0.000228261 -0.000528517 0.000061222 6 1 -0.000067273 0.000099582 -0.000110459 7 1 0.000215549 0.000952550 0.000366343 8 8 0.000002094 -0.000190884 -0.000018336 9 8 -0.000150192 -0.000116194 0.000079099 10 6 0.000153103 -0.000717512 -0.000336034 11 6 -0.000257193 -0.000016507 0.000117668 12 1 0.000325244 0.000086342 0.000188440 13 1 -0.000266882 -0.000056925 0.000055104 14 1 0.000005218 -0.000061812 0.000058951 15 1 -0.000013857 0.000019326 -0.000003376 16 6 -0.000124502 -0.000394688 -0.000114126 17 1 0.000063493 0.000030531 0.000038469 18 1 0.000017034 0.000155955 0.000020614 19 6 -0.000103044 -0.000073137 -0.000068496 20 1 0.000077441 0.000059112 0.000029485 21 1 -0.000026187 -0.000055602 0.000008146 22 6 -0.000194928 0.000123613 0.000067843 23 1 0.000033662 0.000020894 -0.000017987 24 1 0.000034761 -0.000044762 -0.000000581 25 6 -0.000079121 -0.000063160 -0.000230713 26 1 0.000000851 -0.000065928 -0.000008432 27 1 0.000040084 0.000060677 0.000044042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952550 RMS 0.000237192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000614772 RMS 0.000106006 Search for a local minimum. Step number 43 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 39 40 43 ITU= 0 0 -1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00021 0.00113 0.00369 0.00466 Eigenvalues --- 0.00608 0.00858 0.01040 0.01188 0.01746 Eigenvalues --- 0.01853 0.02211 0.02284 0.03146 0.03305 Eigenvalues --- 0.03567 0.03928 0.04090 0.04237 0.04494 Eigenvalues --- 0.04546 0.04865 0.05102 0.05188 0.05294 Eigenvalues --- 0.05545 0.05663 0.06198 0.07875 0.08115 Eigenvalues --- 0.08245 0.08330 0.08572 0.08835 0.08976 Eigenvalues --- 0.09588 0.11618 0.11934 0.12189 0.13854 Eigenvalues --- 0.14838 0.16229 0.18737 0.19818 0.22901 Eigenvalues --- 0.23426 0.24447 0.24654 0.25365 0.26017 Eigenvalues --- 0.27014 0.27746 0.29501 0.30138 0.30521 Eigenvalues --- 0.30847 0.31003 0.31113 0.31159 0.31183 Eigenvalues --- 0.31434 0.31552 0.32019 0.32603 0.33081 Eigenvalues --- 0.34365 0.36101 0.41073 0.43515 0.46496 Eigenvalues --- 0.49312 0.56650 0.82571 0.98079 1.14864 RFO step: Lambda=-3.91877953D-05 EMin= 9.12866696D-06 Quartic linear search produced a step of -0.03964. Iteration 1 RMS(Cart)= 0.00631606 RMS(Int)= 0.02414035 Iteration 2 RMS(Cart)= 0.00138231 RMS(Int)= 0.02354316 Iteration 3 RMS(Cart)= 0.00130917 RMS(Int)= 0.02297761 Iteration 4 RMS(Cart)= 0.00124210 RMS(Int)= 0.02244106 Iteration 5 RMS(Cart)= 0.00118039 RMS(Int)= 0.02193120 Iteration 6 RMS(Cart)= 0.00112345 RMS(Int)= 0.02144595 Iteration 7 RMS(Cart)= 0.00107078 RMS(Int)= 0.02098346 Iteration 8 RMS(Cart)= 0.00102195 RMS(Int)= 0.02054208 Iteration 9 RMS(Cart)= 0.00097657 RMS(Int)= 0.02012031 Iteration 10 RMS(Cart)= 0.00093431 RMS(Int)= 0.01971679 Iteration 11 RMS(Cart)= 0.00089488 RMS(Int)= 0.01933029 Iteration 12 RMS(Cart)= 0.00085802 RMS(Int)= 0.01895972 Iteration 13 RMS(Cart)= 0.00082351 RMS(Int)= 0.01860405 Iteration 14 RMS(Cart)= 0.00079114 RMS(Int)= 0.01826235 Iteration 15 RMS(Cart)= 0.00076072 RMS(Int)= 0.01793378 Iteration 16 RMS(Cart)= 0.00073211 RMS(Int)= 0.01761755 Iteration 17 RMS(Cart)= 0.00070516 RMS(Int)= 0.01731296 Iteration 18 RMS(Cart)= 0.00067972 RMS(Int)= 0.01701934 Iteration 19 RMS(Cart)= 0.00065570 RMS(Int)= 0.01673609 Iteration 20 RMS(Cart)= 0.00063298 RMS(Int)= 0.01646263 Iteration 21 RMS(Cart)= 0.00061146 RMS(Int)= 0.01619846 Iteration 22 RMS(Cart)= 0.00059107 RMS(Int)= 0.01594307 Iteration 23 RMS(Cart)= 0.00029605 RMS(Int)= 0.01581600 Iteration 24 RMS(Cart)= 0.00029112 RMS(Int)= 0.01569103 Iteration 25 RMS(Cart)= 0.00028634 RMS(Int)= 0.01556810 Iteration 26 RMS(Cart)= 0.00028167 RMS(Int)= 0.01544716 Iteration 27 RMS(Cart)= 0.00027712 RMS(Int)= 0.01532817 Iteration 28 RMS(Cart)= 0.00027269 RMS(Int)= 0.01521107 Iteration 29 RMS(Cart)= 0.00026836 RMS(Int)= 0.01509583 Iteration 30 RMS(Cart)= 0.00026413 RMS(Int)= 0.01498239 Iteration 31 RMS(Cart)= 0.00026000 RMS(Int)= 0.01487072 Iteration 32 RMS(Cart)= 0.00025597 RMS(Int)= 0.01476076 Iteration 33 RMS(Cart)= 0.00025204 RMS(Int)= 0.01465249 Iteration 34 RMS(Cart)= 0.00024820 RMS(Int)= 0.01454586 Iteration 35 RMS(Cart)= 0.00024445 RMS(Int)= 0.01444083 Iteration 36 RMS(Cart)= 0.00024078 RMS(Int)= 0.01433737 Iteration 37 RMS(Cart)= 0.00023719 RMS(Int)= 0.01423544 Iteration 38 RMS(Cart)= 0.00023369 RMS(Int)= 0.01413501 Iteration 39 RMS(Cart)= 0.00023026 RMS(Int)= 0.01403604 Iteration 40 RMS(Cart)= 0.00022692 RMS(Int)= 0.01393851 Iteration 41 RMS(Cart)= 0.00022364 RMS(Int)= 0.01384237 Iteration 42 RMS(Cart)= 0.00022044 RMS(Int)= 0.01374760 Iteration 43 RMS(Cart)= 0.00021730 RMS(Int)= 0.01365417 Iteration 44 RMS(Cart)= 0.00021423 RMS(Int)= 0.01356205 Iteration 45 RMS(Cart)= 0.00021123 RMS(Int)= 0.01347121 Iteration 46 RMS(Cart)= 0.00020829 RMS(Int)= 0.01338163 Iteration 47 RMS(Cart)= 0.00020542 RMS(Int)= 0.01329327 Iteration 48 RMS(Cart)= 0.00020260 RMS(Int)= 0.01320612 Iteration 49 RMS(Cart)= 0.00019984 RMS(Int)= 0.01312014 Iteration 50 RMS(Cart)= 0.00019714 RMS(Int)= 0.01303532 Iteration 51 RMS(Cart)= 0.00019449 RMS(Int)= 0.01295163 Iteration 52 RMS(Cart)= 0.00019190 RMS(Int)= 0.01286904 Iteration 53 RMS(Cart)= 0.00018936 RMS(Int)= 0.01278754 Iteration 54 RMS(Cart)= 0.00018687 RMS(Int)= 0.01270710 Iteration 55 RMS(Cart)= 0.00018442 RMS(Int)= 0.01262770 Iteration 56 RMS(Cart)= 0.00004825 RMS(Int)= 0.01260707 Iteration 57 RMS(Cart)= 0.00004808 RMS(Int)= 0.01258650 Iteration 58 RMS(Cart)= 0.00004792 RMS(Int)= 0.01256601 Iteration 59 RMS(Cart)= 0.00004775 RMS(Int)= 0.01254558 Iteration 60 RMS(Cart)= 0.00004759 RMS(Int)= 0.01252522 Iteration 61 RMS(Cart)= 0.00004743 RMS(Int)= 0.01250493 Iteration 62 RMS(Cart)= 0.00004727 RMS(Int)= 0.01248471 Iteration 63 RMS(Cart)= 0.00004711 RMS(Int)= 0.01246456 Iteration 64 RMS(Cart)= 0.00004695 RMS(Int)= 0.01244448 Iteration 65 RMS(Cart)= 0.00004679 RMS(Int)= 0.01242446 Iteration 66 RMS(Cart)= 0.00004663 RMS(Int)= 0.01240451 Iteration 67 RMS(Cart)= 0.00004648 RMS(Int)= 0.01238463 Iteration 68 RMS(Cart)= 0.00004632 RMS(Int)= 0.01236481 Iteration 69 RMS(Cart)= 0.00004617 RMS(Int)= 0.01234506 Iteration 70 RMS(Cart)= 0.00004601 RMS(Int)= 0.01232537 Iteration 71 RMS(Cart)= 0.00004586 RMS(Int)= 0.01230575 Iteration 72 RMS(Cart)= 0.00004571 RMS(Int)= 0.01228620 Iteration 73 RMS(Cart)= 0.00004555 RMS(Int)= 0.01226671 Iteration 74 RMS(Cart)= 0.00004540 RMS(Int)= 0.01224728 Iteration 75 RMS(Cart)= 0.00004525 RMS(Int)= 0.01222792 Iteration 76 RMS(Cart)= 0.00004510 RMS(Int)= 0.01220862 Iteration 77 RMS(Cart)= 0.00004495 RMS(Int)= 0.01218938 Iteration 78 RMS(Cart)= 0.00004480 RMS(Int)= 0.01217021 Iteration 79 RMS(Cart)= 0.00004466 RMS(Int)= 0.01215110 Iteration 80 RMS(Cart)= 0.00004451 RMS(Int)= 0.01213205 Iteration 81 RMS(Cart)= 0.00004436 RMS(Int)= 0.01211307 Iteration 82 RMS(Cart)= 0.00004422 RMS(Int)= 0.01209414 Iteration 83 RMS(Cart)= 0.00004407 RMS(Int)= 0.01207528 Iteration 84 RMS(Cart)= 0.00004393 RMS(Int)= 0.01205648 Iteration 85 RMS(Cart)= 0.00004379 RMS(Int)= 0.01203774 Iteration 86 RMS(Cart)= 0.00004364 RMS(Int)= 0.01201906 Iteration 87 RMS(Cart)= 0.00004350 RMS(Int)= 0.01200044 Iteration 88 RMS(Cart)= 0.00004336 RMS(Int)= 0.01198189 Iteration 89 RMS(Cart)= 0.00004322 RMS(Int)= 0.01196339 Iteration 90 RMS(Cart)= 0.00004308 RMS(Int)= 0.01194495 Iteration 91 RMS(Cart)= 0.00004294 RMS(Int)= 0.01192657 Iteration 92 RMS(Cart)= 0.00004280 RMS(Int)= 0.01190825 Iteration 93 RMS(Cart)= 0.00004266 RMS(Int)= 0.01188999 Iteration 94 RMS(Cart)= 0.00004252 RMS(Int)= 0.01187178 Iteration 95 RMS(Cart)= 0.00004239 RMS(Int)= 0.01185364 Iteration 96 RMS(Cart)= 0.00004225 RMS(Int)= 0.01183555 Iteration 97 RMS(Cart)= 0.00004212 RMS(Int)= 0.01181752 Iteration 98 RMS(Cart)= 0.00004198 RMS(Int)= 0.01179954 Iteration 99 RMS(Cart)= 0.00004185 RMS(Int)= 0.01178163 Iteration100 RMS(Cart)= 0.00004171 RMS(Int)= 0.01176377 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00568360 RMS(Int)= 0.02172099 Iteration 2 RMS(Cart)= 0.00112467 RMS(Int)= 0.02123676 Iteration 3 RMS(Cart)= 0.00107081 RMS(Int)= 0.02077573 Iteration 4 RMS(Cart)= 0.00102101 RMS(Int)= 0.02033617 Iteration 5 RMS(Cart)= 0.00097483 RMS(Int)= 0.01991650 Iteration 6 RMS(Cart)= 0.00093193 RMS(Int)= 0.01951532 Iteration 7 RMS(Cart)= 0.00089198 RMS(Int)= 0.01913135 Iteration 8 RMS(Cart)= 0.00085470 RMS(Int)= 0.01876343 Iteration 9 RMS(Cart)= 0.00081986 RMS(Int)= 0.01841052 Iteration 10 RMS(Cart)= 0.00078722 RMS(Int)= 0.01807166 Iteration 11 RMS(Cart)= 0.00075661 RMS(Int)= 0.01774598 Iteration 12 RMS(Cart)= 0.00072785 RMS(Int)= 0.01743269 Iteration 13 RMS(Cart)= 0.00070079 RMS(Int)= 0.01713105 Iteration 14 RMS(Cart)= 0.00067528 RMS(Int)= 0.01684039 Iteration 15 RMS(Cart)= 0.00065122 RMS(Int)= 0.01656009 Iteration 16 RMS(Cart)= 0.00062848 RMS(Int)= 0.01628958 Iteration 17 RMS(Cart)= 0.00060697 RMS(Int)= 0.01602832 Iteration 18 RMS(Cart)= 0.00058660 RMS(Int)= 0.01577583 Iteration 19 RMS(Cart)= 0.00056729 RMS(Int)= 0.01553166 Iteration 20 RMS(Cart)= 0.00054895 RMS(Int)= 0.01529537 Iteration 21 RMS(Cart)= 0.00053153 RMS(Int)= 0.01506658 Iteration 22 RMS(Cart)= 0.00051496 RMS(Int)= 0.01484492 Iteration 23 RMS(Cart)= 0.00049919 RMS(Int)= 0.01463005 Iteration 24 RMS(Cart)= 0.00048416 RMS(Int)= 0.01442165 Iteration 25 RMS(Cart)= 0.00046983 RMS(Int)= 0.01421941 Iteration 26 RMS(Cart)= 0.00045614 RMS(Int)= 0.01402306 Iteration 27 RMS(Cart)= 0.00044307 RMS(Int)= 0.01383233 Iteration 28 RMS(Cart)= 0.00043058 RMS(Int)= 0.01364698 Iteration 29 RMS(Cart)= 0.00041862 RMS(Int)= 0.01346677 Iteration 30 RMS(Cart)= 0.00040718 RMS(Int)= 0.01329148 Iteration 31 RMS(Cart)= 0.00039621 RMS(Int)= 0.01312092 Iteration 32 RMS(Cart)= 0.00038569 RMS(Int)= 0.01295487 Iteration 33 RMS(Cart)= 0.00037561 RMS(Int)= 0.01279316 Iteration 34 RMS(Cart)= 0.00036592 RMS(Int)= 0.01263562 Iteration 35 RMS(Cart)= 0.00035662 RMS(Int)= 0.01248208 Iteration 36 RMS(Cart)= 0.00034768 RMS(Int)= 0.01233238 Iteration 37 RMS(Cart)= 0.00033908 RMS(Int)= 0.01218638 Iteration 38 RMS(Cart)= 0.00033080 RMS(Int)= 0.01204394 Iteration 39 RMS(Cart)= 0.00032284 RMS(Int)= 0.01190493 Iteration 40 RMS(Cart)= 0.00031516 RMS(Int)= 0.01176921 Iteration 41 RMS(Cart)= 0.00030777 RMS(Int)= 0.01163667 Iteration 42 RMS(Cart)= 0.00015454 RMS(Int)= 0.01157043 Iteration 43 RMS(Cart)= 0.00015272 RMS(Int)= 0.01150496 Iteration 44 RMS(Cart)= 0.00015094 RMS(Int)= 0.01144026 Iteration 45 RMS(Cart)= 0.00014920 RMS(Int)= 0.01137630 Iteration 46 RMS(Cart)= 0.00014748 RMS(Int)= 0.01131307 Iteration 47 RMS(Cart)= 0.00014579 RMS(Int)= 0.01125057 Iteration 48 RMS(Cart)= 0.00014413 RMS(Int)= 0.01118877 Iteration 49 RMS(Cart)= 0.00014250 RMS(Int)= 0.01112767 Iteration 50 RMS(Cart)= 0.00014090 RMS(Int)= 0.01106725 Iteration 51 RMS(Cart)= 0.00013933 RMS(Int)= 0.01100751 Iteration 52 RMS(Cart)= 0.00013778 RMS(Int)= 0.01094843 Iteration 53 RMS(Cart)= 0.00013625 RMS(Int)= 0.01089000 Iteration 54 RMS(Cart)= 0.00013476 RMS(Int)= 0.01083221 Iteration 55 RMS(Cart)= 0.00013329 RMS(Int)= 0.01077505 Iteration 56 RMS(Cart)= 0.00013184 RMS(Int)= 0.01071850 Iteration 57 RMS(Cart)= 0.00013041 RMS(Int)= 0.01066257 Iteration 58 RMS(Cart)= 0.00012901 RMS(Int)= 0.01060723 Iteration 59 RMS(Cart)= 0.00012763 RMS(Int)= 0.01055248 Iteration 60 RMS(Cart)= 0.00012628 RMS(Int)= 0.01049832 Iteration 61 RMS(Cart)= 0.00012494 RMS(Int)= 0.01044472 Iteration 62 RMS(Cart)= 0.00012363 RMS(Int)= 0.01039168 Iteration 63 RMS(Cart)= 0.00012234 RMS(Int)= 0.01033919 Iteration 64 RMS(Cart)= 0.00012107 RMS(Int)= 0.01028725 Iteration 65 RMS(Cart)= 0.00011982 RMS(Int)= 0.01023584 Iteration 66 RMS(Cart)= 0.00011859 RMS(Int)= 0.01018496 Iteration 67 RMS(Cart)= 0.00011737 RMS(Int)= 0.01013460 Iteration 68 RMS(Cart)= 0.00011618 RMS(Int)= 0.01008474 Iteration 69 RMS(Cart)= 0.00011500 RMS(Int)= 0.01003539 Iteration 70 RMS(Cart)= 0.00011384 RMS(Int)= 0.00998654 Iteration 71 RMS(Cart)= 0.00011270 RMS(Int)= 0.00993817 Iteration 72 RMS(Cart)= 0.00011158 RMS(Int)= 0.00989028 Iteration 73 RMS(Cart)= 0.00011047 RMS(Int)= 0.00984286 Iteration 74 RMS(Cart)= 0.00010938 RMS(Int)= 0.00979591 Iteration 75 RMS(Cart)= 0.00010831 RMS(Int)= 0.00974941 Iteration 76 RMS(Cart)= 0.00010725 RMS(Int)= 0.00970337 Iteration 77 RMS(Cart)= 0.00010621 RMS(Int)= 0.00965778 Iteration 78 RMS(Cart)= 0.00010519 RMS(Int)= 0.00961262 Iteration 79 RMS(Cart)= 0.00010417 RMS(Int)= 0.00956789 Iteration 80 RMS(Cart)= 0.00010318 RMS(Int)= 0.00952359 Iteration 81 RMS(Cart)= 0.00010219 RMS(Int)= 0.00947971 Iteration 82 RMS(Cart)= 0.00010122 RMS(Int)= 0.00943624 Iteration 83 RMS(Cart)= 0.00010027 RMS(Int)= 0.00939318 Iteration 84 RMS(Cart)= 0.00009933 RMS(Int)= 0.00935052 Iteration 85 RMS(Cart)= 0.00009840 RMS(Int)= 0.00930826 Iteration 86 RMS(Cart)= 0.00009749 RMS(Int)= 0.00926639 Iteration 87 RMS(Cart)= 0.00009658 RMS(Int)= 0.00922490 Iteration 88 RMS(Cart)= 0.00009569 RMS(Int)= 0.00918379 Iteration 89 RMS(Cart)= 0.00009482 RMS(Int)= 0.00914306 Iteration 90 RMS(Cart)= 0.00002414 RMS(Int)= 0.00913273 Iteration 91 RMS(Cart)= 0.00002409 RMS(Int)= 0.00912243 Iteration 92 RMS(Cart)= 0.00002403 RMS(Int)= 0.00911216 Iteration 93 RMS(Cart)= 0.00002397 RMS(Int)= 0.00910191 Iteration 94 RMS(Cart)= 0.00002392 RMS(Int)= 0.00909168 Iteration 95 RMS(Cart)= 0.00002386 RMS(Int)= 0.00908148 Iteration 96 RMS(Cart)= 0.00002381 RMS(Int)= 0.00907130 Iteration 97 RMS(Cart)= 0.00002375 RMS(Int)= 0.00906114 Iteration 98 RMS(Cart)= 0.00002370 RMS(Int)= 0.00905101 Iteration 99 RMS(Cart)= 0.00002364 RMS(Int)= 0.00904090 Iteration100 RMS(Cart)= 0.00002359 RMS(Int)= 0.00903081 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00505115 RMS(Int)= 0.01929677 Iteration 2 RMS(Cart)= 0.00090113 RMS(Int)= 0.01891001 Iteration 3 RMS(Cart)= 0.00086182 RMS(Int)= 0.01854014 Iteration 4 RMS(Cart)= 0.00082523 RMS(Int)= 0.01818597 Iteration 5 RMS(Cart)= 0.00079111 RMS(Int)= 0.01784646 Iteration 6 RMS(Cart)= 0.00075921 RMS(Int)= 0.01752065 Iteration 7 RMS(Cart)= 0.00072935 RMS(Int)= 0.01720766 Iteration 8 RMS(Cart)= 0.00070134 RMS(Int)= 0.01690669 Iteration 9 RMS(Cart)= 0.00067502 RMS(Int)= 0.01661702 Iteration 10 RMS(Cart)= 0.00065026 RMS(Int)= 0.01633798 Iteration 11 RMS(Cart)= 0.00062693 RMS(Int)= 0.01606895 Iteration 12 RMS(Cart)= 0.00060491 RMS(Int)= 0.01580937 Iteration 13 RMS(Cart)= 0.00058411 RMS(Int)= 0.01555873 Iteration 14 RMS(Cart)= 0.00056442 RMS(Int)= 0.01531653 Iteration 15 RMS(Cart)= 0.00054577 RMS(Int)= 0.01508234 Iteration 16 RMS(Cart)= 0.00052809 RMS(Int)= 0.01485573 Iteration 17 RMS(Cart)= 0.00051130 RMS(Int)= 0.01463633 Iteration 18 RMS(Cart)= 0.00049535 RMS(Int)= 0.01442377 Iteration 19 RMS(Cart)= 0.00048017 RMS(Int)= 0.01421773 Iteration 20 RMS(Cart)= 0.00046571 RMS(Int)= 0.01401789 Iteration 21 RMS(Cart)= 0.00045193 RMS(Int)= 0.01382397 Iteration 22 RMS(Cart)= 0.00043879 RMS(Int)= 0.01363568 Iteration 23 RMS(Cart)= 0.00042624 RMS(Int)= 0.01345278 Iteration 24 RMS(Cart)= 0.00041425 RMS(Int)= 0.01327502 Iteration 25 RMS(Cart)= 0.00040278 RMS(Int)= 0.01310219 Iteration 26 RMS(Cart)= 0.00039177 RMS(Int)= 0.01293407 Iteration 27 RMS(Cart)= 0.00038126 RMS(Int)= 0.01277046 Iteration 28 RMS(Cart)= 0.00037119 RMS(Int)= 0.01261118 Iteration 29 RMS(Cart)= 0.00036152 RMS(Int)= 0.01245604 Iteration 30 RMS(Cart)= 0.00035225 RMS(Int)= 0.01230488 Iteration 31 RMS(Cart)= 0.00034334 RMS(Int)= 0.01215755 Iteration 32 RMS(Cart)= 0.00033478 RMS(Int)= 0.01201388 Iteration 33 RMS(Cart)= 0.00032655 RMS(Int)= 0.01187375 Iteration 34 RMS(Cart)= 0.00031864 RMS(Int)= 0.01173701 Iteration 35 RMS(Cart)= 0.00031101 RMS(Int)= 0.01160355 Iteration 36 RMS(Cart)= 0.00030367 RMS(Int)= 0.01147323 Iteration 37 RMS(Cart)= 0.00029660 RMS(Int)= 0.01134595 Iteration 38 RMS(Cart)= 0.00028978 RMS(Int)= 0.01122160 Iteration 39 RMS(Cart)= 0.00028320 RMS(Int)= 0.01110007 Iteration 40 RMS(Cart)= 0.00027685 RMS(Int)= 0.01098126 Iteration 41 RMS(Cart)= 0.00027072 RMS(Int)= 0.01086508 Iteration 42 RMS(Cart)= 0.00026480 RMS(Int)= 0.01075145 Iteration 43 RMS(Cart)= 0.00025907 RMS(Int)= 0.01064027 Iteration 44 RMS(Cart)= 0.00025354 RMS(Int)= 0.01053146 Iteration 45 RMS(Cart)= 0.00024819 RMS(Int)= 0.01042496 Iteration 46 RMS(Cart)= 0.00024301 RMS(Int)= 0.01032067 Iteration 47 RMS(Cart)= 0.00023799 RMS(Int)= 0.01021853 Iteration 48 RMS(Cart)= 0.00023314 RMS(Int)= 0.01011848 Iteration 49 RMS(Cart)= 0.00022843 RMS(Int)= 0.01002045 Iteration 50 RMS(Cart)= 0.00022388 RMS(Int)= 0.00992437 Iteration 51 RMS(Cart)= 0.00021946 RMS(Int)= 0.00983019 Iteration 52 RMS(Cart)= 0.00021517 RMS(Int)= 0.00973784 Iteration 53 RMS(Cart)= 0.00021101 RMS(Int)= 0.00964728 Iteration 54 RMS(Cart)= 0.00020698 RMS(Int)= 0.00955845 Iteration 55 RMS(Cart)= 0.00020306 RMS(Int)= 0.00947130 Iteration 56 RMS(Cart)= 0.00019926 RMS(Int)= 0.00938579 Iteration 57 RMS(Cart)= 0.00019556 RMS(Int)= 0.00930186 Iteration 58 RMS(Cart)= 0.00019197 RMS(Int)= 0.00921947 Iteration 59 RMS(Cart)= 0.00018848 RMS(Int)= 0.00913857 Iteration 60 RMS(Cart)= 0.00018509 RMS(Int)= 0.00905913 Iteration 61 RMS(Cart)= 0.00018179 RMS(Int)= 0.00898111 Iteration 62 RMS(Cart)= 0.00017858 RMS(Int)= 0.00890446 Iteration 63 RMS(Cart)= 0.00017546 RMS(Int)= 0.00882916 Iteration 64 RMS(Cart)= 0.00017242 RMS(Int)= 0.00875516 Iteration 65 RMS(Cart)= 0.00016946 RMS(Int)= 0.00868243 Iteration 66 RMS(Cart)= 0.00016657 RMS(Int)= 0.00861093 Iteration 67 RMS(Cart)= 0.00016377 RMS(Int)= 0.00854064 Iteration 68 RMS(Cart)= 0.00016103 RMS(Int)= 0.00847153 Iteration 69 RMS(Cart)= 0.00015836 RMS(Int)= 0.00840355 Iteration 70 RMS(Cart)= 0.00015576 RMS(Int)= 0.00833670 Iteration 71 RMS(Cart)= 0.00015323 RMS(Int)= 0.00827093 Iteration 72 RMS(Cart)= 0.00015076 RMS(Int)= 0.00820622 Iteration 73 RMS(Cart)= 0.00014835 RMS(Int)= 0.00814254 Iteration 74 RMS(Cart)= 0.00014599 RMS(Int)= 0.00807987 Iteration 75 RMS(Cart)= 0.00014370 RMS(Int)= 0.00801819 Iteration 76 RMS(Cart)= 0.00014146 RMS(Int)= 0.00795747 Iteration 77 RMS(Cart)= 0.00013927 RMS(Int)= 0.00789769 Iteration 78 RMS(Cart)= 0.00013713 RMS(Int)= 0.00783882 Iteration 79 RMS(Cart)= 0.00013505 RMS(Int)= 0.00778085 Iteration 80 RMS(Cart)= 0.00013301 RMS(Int)= 0.00772376 Iteration 81 RMS(Cart)= 0.00013102 RMS(Int)= 0.00766752 Iteration 82 RMS(Cart)= 0.00012907 RMS(Int)= 0.00761211 Iteration 83 RMS(Cart)= 0.00012717 RMS(Int)= 0.00755752 Iteration 84 RMS(Cart)= 0.00012531 RMS(Int)= 0.00750372 Iteration 85 RMS(Cart)= 0.00012349 RMS(Int)= 0.00745071 Iteration 86 RMS(Cart)= 0.00012171 RMS(Int)= 0.00739846 Iteration 87 RMS(Cart)= 0.00011997 RMS(Int)= 0.00734695 Iteration 88 RMS(Cart)= 0.00011827 RMS(Int)= 0.00729618 Iteration 89 RMS(Cart)= 0.00005950 RMS(Int)= 0.00727071 Iteration 90 RMS(Cart)= 0.00005907 RMS(Int)= 0.00724542 Iteration 91 RMS(Cart)= 0.00005865 RMS(Int)= 0.00722031 Iteration 92 RMS(Cart)= 0.00005824 RMS(Int)= 0.00719538 Iteration 93 RMS(Cart)= 0.00005783 RMS(Int)= 0.00717062 Iteration 94 RMS(Cart)= 0.00005742 RMS(Int)= 0.00714603 Iteration 95 RMS(Cart)= 0.00005702 RMS(Int)= 0.00712162 Iteration 96 RMS(Cart)= 0.00005663 RMS(Int)= 0.00709738 Iteration 97 RMS(Cart)= 0.00005623 RMS(Int)= 0.00707330 Iteration 98 RMS(Cart)= 0.00005584 RMS(Int)= 0.00704939 Iteration 99 RMS(Cart)= 0.00005546 RMS(Int)= 0.00702564 Iteration100 RMS(Cart)= 0.00005508 RMS(Int)= 0.00700206 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00441869 RMS(Int)= 0.01686796 Iteration 2 RMS(Cart)= 0.00073766 RMS(Int)= 0.01655226 Iteration 3 RMS(Cart)= 0.00070610 RMS(Int)= 0.01625008 Iteration 4 RMS(Cart)= 0.00067674 RMS(Int)= 0.01596047 Iteration 5 RMS(Cart)= 0.00064934 RMS(Int)= 0.01568259 Iteration 6 RMS(Cart)= 0.00062375 RMS(Int)= 0.01541568 Iteration 7 RMS(Cart)= 0.00059978 RMS(Int)= 0.01515903 Iteration 8 RMS(Cart)= 0.00057730 RMS(Int)= 0.01491200 Iteration 9 RMS(Cart)= 0.00055618 RMS(Int)= 0.01467401 Iteration 10 RMS(Cart)= 0.00053631 RMS(Int)= 0.01444453 Iteration 11 RMS(Cart)= 0.00051758 RMS(Int)= 0.01422307 Iteration 12 RMS(Cart)= 0.00049986 RMS(Int)= 0.01400918 Iteration 13 RMS(Cart)= 0.00048316 RMS(Int)= 0.01380244 Iteration 14 RMS(Cart)= 0.00046736 RMS(Int)= 0.01360247 Iteration 15 RMS(Cart)= 0.00045239 RMS(Int)= 0.01340890 Iteration 16 RMS(Cart)= 0.00043818 RMS(Int)= 0.01322141 Iteration 17 RMS(Cart)= 0.00042470 RMS(Int)= 0.01303969 Iteration 18 RMS(Cart)= 0.00041187 RMS(Int)= 0.01286346 Iteration 19 RMS(Cart)= 0.00039967 RMS(Int)= 0.01269245 Iteration 20 RMS(Cart)= 0.00038804 RMS(Int)= 0.01252642 Iteration 21 RMS(Cart)= 0.00037696 RMS(Int)= 0.01236513 Iteration 22 RMS(Cart)= 0.00036638 RMS(Int)= 0.01220837 Iteration 23 RMS(Cart)= 0.00035627 RMS(Int)= 0.01205594 Iteration 24 RMS(Cart)= 0.00034661 RMS(Int)= 0.01190763 Iteration 25 RMS(Cart)= 0.00033736 RMS(Int)= 0.01176329 Iteration 26 RMS(Cart)= 0.00032851 RMS(Int)= 0.01162273 Iteration 27 RMS(Cart)= 0.00032002 RMS(Int)= 0.01148580 Iteration 28 RMS(Cart)= 0.00031189 RMS(Int)= 0.01135235 Iteration 29 RMS(Cart)= 0.00030408 RMS(Int)= 0.01122225 Iteration 30 RMS(Cart)= 0.00029658 RMS(Int)= 0.01109535 Iteration 31 RMS(Cart)= 0.00028937 RMS(Int)= 0.01097153 Iteration 32 RMS(Cart)= 0.00028244 RMS(Int)= 0.01085068 Iteration 33 RMS(Cart)= 0.00027577 RMS(Int)= 0.01073269 Iteration 34 RMS(Cart)= 0.00026936 RMS(Int)= 0.01061744 Iteration 35 RMS(Cart)= 0.00026317 RMS(Int)= 0.01050483 Iteration 36 RMS(Cart)= 0.00025721 RMS(Int)= 0.01039477 Iteration 37 RMS(Cart)= 0.00025147 RMS(Int)= 0.01028717 Iteration 38 RMS(Cart)= 0.00024592 RMS(Int)= 0.01018195 Iteration 39 RMS(Cart)= 0.00024057 RMS(Int)= 0.01007901 Iteration 40 RMS(Cart)= 0.00023540 RMS(Int)= 0.00997828 Iteration 41 RMS(Cart)= 0.00023041 RMS(Int)= 0.00987970 Iteration 42 RMS(Cart)= 0.00022558 RMS(Int)= 0.00978317 Iteration 43 RMS(Cart)= 0.00022091 RMS(Int)= 0.00968865 Iteration 44 RMS(Cart)= 0.00021639 RMS(Int)= 0.00959606 Iteration 45 RMS(Cart)= 0.00021202 RMS(Int)= 0.00950533 Iteration 46 RMS(Cart)= 0.00020778 RMS(Int)= 0.00941642 Iteration 47 RMS(Cart)= 0.00020368 RMS(Int)= 0.00932927 Iteration 48 RMS(Cart)= 0.00019970 RMS(Int)= 0.00924382 Iteration 49 RMS(Cart)= 0.00019585 RMS(Int)= 0.00916001 Iteration 50 RMS(Cart)= 0.00019211 RMS(Int)= 0.00907781 Iteration 51 RMS(Cart)= 0.00018848 RMS(Int)= 0.00899715 Iteration 52 RMS(Cart)= 0.00018496 RMS(Int)= 0.00891801 Iteration 53 RMS(Cart)= 0.00018154 RMS(Int)= 0.00884032 Iteration 54 RMS(Cart)= 0.00017822 RMS(Int)= 0.00876406 Iteration 55 RMS(Cart)= 0.00017500 RMS(Int)= 0.00868917 Iteration 56 RMS(Cart)= 0.00017187 RMS(Int)= 0.00861563 Iteration 57 RMS(Cart)= 0.00016882 RMS(Int)= 0.00854339 Iteration 58 RMS(Cart)= 0.00016586 RMS(Int)= 0.00847241 Iteration 59 RMS(Cart)= 0.00016297 RMS(Int)= 0.00840267 Iteration 60 RMS(Cart)= 0.00016017 RMS(Int)= 0.00833413 Iteration 61 RMS(Cart)= 0.00015744 RMS(Int)= 0.00826676 Iteration 62 RMS(Cart)= 0.00015478 RMS(Int)= 0.00820052 Iteration 63 RMS(Cart)= 0.00015219 RMS(Int)= 0.00813539 Iteration 64 RMS(Cart)= 0.00014967 RMS(Int)= 0.00807134 Iteration 65 RMS(Cart)= 0.00014722 RMS(Int)= 0.00800834 Iteration 66 RMS(Cart)= 0.00014483 RMS(Int)= 0.00794637 Iteration 67 RMS(Cart)= 0.00014249 RMS(Int)= 0.00788539 Iteration 68 RMS(Cart)= 0.00014022 RMS(Int)= 0.00782539 Iteration 69 RMS(Cart)= 0.00013800 RMS(Int)= 0.00776633 Iteration 70 RMS(Cart)= 0.00013583 RMS(Int)= 0.00770820 Iteration 71 RMS(Cart)= 0.00013372 RMS(Int)= 0.00765098 Iteration 72 RMS(Cart)= 0.00013166 RMS(Int)= 0.00759464 Iteration 73 RMS(Cart)= 0.00012965 RMS(Int)= 0.00753915 Iteration 74 RMS(Cart)= 0.00012768 RMS(Int)= 0.00748451 Iteration 75 RMS(Cart)= 0.00012576 RMS(Int)= 0.00743069 Iteration 76 RMS(Cart)= 0.00012389 RMS(Int)= 0.00737767 Iteration 77 RMS(Cart)= 0.00012206 RMS(Int)= 0.00732544 Iteration 78 RMS(Cart)= 0.00012027 RMS(Int)= 0.00727397 Iteration 79 RMS(Cart)= 0.00011852 RMS(Int)= 0.00722325 Iteration 80 RMS(Cart)= 0.00011680 RMS(Int)= 0.00717326 Iteration 81 RMS(Cart)= 0.00011514 RMS(Int)= 0.00712399 Iteration 82 RMS(Cart)= 0.00011350 RMS(Int)= 0.00707541 Iteration 83 RMS(Cart)= 0.00011190 RMS(Int)= 0.00702752 Iteration 84 RMS(Cart)= 0.00011034 RMS(Int)= 0.00698030 Iteration 85 RMS(Cart)= 0.00010881 RMS(Int)= 0.00693374 Iteration 86 RMS(Cart)= 0.00010731 RMS(Int)= 0.00688782 Iteration 87 RMS(Cart)= 0.00010584 RMS(Int)= 0.00684252 Iteration 88 RMS(Cart)= 0.00010441 RMS(Int)= 0.00679784 Iteration 89 RMS(Cart)= 0.00010300 RMS(Int)= 0.00675376 Iteration 90 RMS(Cart)= 0.00010162 RMS(Int)= 0.00671026 Iteration 91 RMS(Cart)= 0.00010028 RMS(Int)= 0.00666735 Iteration 92 RMS(Cart)= 0.00009895 RMS(Int)= 0.00662500 Iteration 93 RMS(Cart)= 0.00009766 RMS(Int)= 0.00658321 Iteration 94 RMS(Cart)= 0.00009639 RMS(Int)= 0.00654195 Iteration 95 RMS(Cart)= 0.00009515 RMS(Int)= 0.00650123 Iteration 96 RMS(Cart)= 0.00009393 RMS(Int)= 0.00646103 Iteration 97 RMS(Cart)= 0.00009274 RMS(Int)= 0.00642135 Iteration 98 RMS(Cart)= 0.00009156 RMS(Int)= 0.00638216 Iteration 99 RMS(Cart)= 0.00009042 RMS(Int)= 0.00634346 Iteration100 RMS(Cart)= 0.00008929 RMS(Int)= 0.00630525 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00378624 RMS(Int)= 0.01443485 Iteration 2 RMS(Cart)= 0.00233524 RMS(Int)= 0.01342084 Iteration 3 RMS(Cart)= 0.00228565 RMS(Int)= 0.01242822 Iteration 4 RMS(Cart)= 0.00225142 RMS(Int)= 0.01145028 Iteration 5 RMS(Cart)= 0.00223044 RMS(Int)= 0.01048118 Iteration 6 RMS(Cart)= 0.00222118 RMS(Int)= 0.00951586 Iteration 7 RMS(Cart)= 0.00222202 RMS(Int)= 0.00854983 Iteration 8 RMS(Cart)= 0.00223204 RMS(Int)= 0.00757913 Iteration 9 RMS(Cart)= 0.00225050 RMS(Int)= 0.00660016 Iteration 10 RMS(Cart)= 0.00227720 RMS(Int)= 0.00560957 Iteration 11 RMS(Cart)= 0.00231275 RMS(Int)= 0.00460409 Iteration 12 RMS(Cart)= 0.00235907 RMS(Int)= 0.00358036 Iteration 13 RMS(Cart)= 0.00242028 RMS(Int)= 0.00253567 Iteration 14 RMS(Cart)= 0.00250150 RMS(Int)= 0.00147525 Iteration 15 RMS(Cart)= 0.00255350 RMS(Int)= 0.00050129 Iteration 16 RMS(Cart)= 0.00133381 RMS(Int)= 0.00012400 Iteration 17 RMS(Cart)= 0.00002549 RMS(Int)= 0.00011815 Iteration 18 RMS(Cart)= 0.00000031 RMS(Int)= 0.00011815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82923 0.00004 0.00000 0.00017 0.00014 2.82937 R2 2.66543 -0.00061 0.00001 -0.00134 -0.00068 2.66475 R3 2.29876 0.00005 0.00000 0.00009 0.00005 2.29882 R4 2.54953 -0.00059 -0.00002 -0.00033 -0.00024 2.54929 R5 2.06161 -0.00004 -0.00001 0.00001 0.00000 2.06161 R6 7.74632 0.00021 -0.00007 0.07945 0.04778 7.79410 R7 2.83003 -0.00015 -0.00002 0.00011 -0.00004 2.82998 R8 5.95135 -0.00016 -0.00007 0.09205 0.05513 6.00648 R9 8.07222 -0.00011 -0.00007 0.09263 0.05517 8.12739 R10 2.06050 0.00008 0.00001 0.00023 0.00038 2.06087 R11 2.66180 0.00016 0.00000 0.00059 0.00040 2.66219 R12 2.29918 -0.00015 -0.00001 -0.00012 -0.00008 2.29911 R13 2.12116 0.00006 0.00000 -0.00034 -0.00024 2.12092 R14 2.86097 0.00003 0.00000 -0.00022 -0.00017 2.86080 R15 2.11740 0.00002 0.00000 -0.00027 -0.00016 2.11724 R16 7.47792 -0.00014 -0.00006 0.07919 0.04760 7.52552 R17 2.86584 0.00011 0.00000 0.00068 0.00038 2.86623 R18 2.12046 -0.00004 0.00000 0.00010 0.00006 2.12052 R19 2.11824 0.00000 0.00000 -0.00020 -0.00012 2.11812 R20 2.86710 0.00013 0.00000 -0.00021 -0.00014 2.86697 R21 2.11893 -0.00005 0.00000 -0.00001 0.00000 2.11893 R22 2.12166 0.00004 0.00000 -0.00014 -0.00008 2.12158 R23 2.86021 0.00011 0.00000 -0.00038 -0.00019 2.86002 R24 2.86633 0.00006 0.00000 -0.00019 -0.00013 2.86620 R25 2.12096 -0.00008 0.00000 -0.00014 -0.00009 2.12087 R26 2.11826 0.00004 0.00000 0.00032 0.00019 2.11845 R27 2.86674 0.00018 0.00000 0.00015 0.00006 2.86680 R28 2.11939 -0.00001 0.00000 -0.00015 -0.00009 2.11930 R29 2.11975 -0.00005 0.00000 -0.00003 -0.00002 2.11973 R30 2.11927 0.00001 0.00000 0.00025 0.00015 2.11942 R31 2.11986 -0.00008 0.00000 -0.00031 -0.00019 2.11967 A1 1.88943 0.00007 0.00000 0.00008 0.00008 1.88951 A2 2.35350 -0.00026 0.00000 -0.00126 -0.00077 2.35274 A3 2.04025 0.00020 0.00000 0.00117 0.00069 2.04094 A4 1.88414 0.00010 -0.00002 0.00052 0.00011 1.88425 A5 2.12363 0.00002 0.00001 0.00006 0.00014 2.12377 A6 2.27541 -0.00012 0.00001 -0.00059 -0.00025 2.27516 A7 1.88514 -0.00008 0.00003 -0.00076 -0.00015 1.88499 A8 1.53445 -0.00013 0.00005 -0.06025 -0.03573 1.49872 A9 2.27623 -0.00008 -0.00006 -0.00063 -0.00067 2.27556 A10 2.14796 0.00021 -0.00007 0.07887 0.04726 2.19522 A11 2.12180 0.00016 0.00003 0.00138 0.00081 2.12261 A12 1.15069 -0.00003 -0.00001 -0.00044 -0.00031 1.15038 A13 1.88948 0.00005 -0.00002 0.00034 0.00002 1.88950 A14 2.34978 0.00011 0.00001 0.00042 0.00034 2.35012 A15 2.04392 -0.00015 0.00001 -0.00076 -0.00036 2.04356 A16 1.87657 -0.00013 0.00000 -0.00018 -0.00006 1.87652 A17 3.12247 -0.00009 -0.00004 0.03062 0.01808 3.14054 A18 1.89633 0.00020 0.00001 0.00549 0.00350 1.89983 A19 1.88017 -0.00019 -0.00001 -0.00300 -0.00187 1.87831 A20 0.24748 -0.00002 -0.00004 0.00885 0.00485 0.25233 A21 1.90751 -0.00001 0.00000 -0.00109 -0.00086 1.90665 A22 1.91523 0.00007 0.00000 0.00102 0.00060 1.91583 A23 2.13263 0.00021 -0.00002 0.01050 0.00592 2.13855 A24 1.94963 -0.00019 0.00000 -0.00320 -0.00184 1.94779 A25 1.70079 -0.00014 0.00002 -0.01714 -0.01006 1.69074 A26 1.91357 0.00010 0.00000 0.00080 0.00048 1.91404 A27 1.83134 -0.00004 0.00001 0.00625 0.00385 1.83519 A28 1.90202 -0.00005 0.00000 -0.00092 -0.00055 1.90148 A29 1.91425 -0.00006 0.00000 0.00109 0.00070 1.91495 A30 1.94898 0.00018 0.00000 -0.00023 -0.00022 1.94875 A31 1.87137 0.00004 0.00000 0.00020 0.00011 1.87147 A32 1.91209 -0.00004 0.00000 -0.00064 -0.00031 1.91178 A33 1.91346 -0.00007 0.00000 0.00050 0.00028 1.91374 A34 1.73363 0.00000 0.00000 0.00844 0.00475 1.73838 A35 1.86959 0.00000 0.00000 0.00007 0.00004 1.86963 A36 1.91286 0.00004 0.00000 -0.00063 -0.00038 1.91248 A37 1.91150 0.00004 0.00000 0.00013 0.00007 1.91158 A38 1.90499 0.00003 0.00000 -0.00104 -0.00061 1.90438 A39 1.91186 0.00002 0.00000 -0.00103 -0.00061 1.91125 A40 1.95122 -0.00013 0.00000 0.00239 0.00143 1.95265 A41 1.89981 -0.00005 0.00000 -0.00026 -0.00013 1.89968 A42 1.91391 -0.00002 0.00000 -0.00128 -0.00077 1.91314 A43 1.95373 0.00011 0.00000 0.00257 0.00149 1.95522 A44 1.87092 0.00002 0.00000 -0.00011 -0.00007 1.87085 A45 1.91051 -0.00005 0.00000 -0.00062 -0.00035 1.91016 A46 1.91306 -0.00002 0.00000 -0.00041 -0.00024 1.91282 A47 1.96021 0.00002 0.00000 0.00054 0.00029 1.96050 A48 1.90296 -0.00006 0.00000 0.00019 0.00014 1.90310 A49 1.91336 0.00003 0.00000 -0.00072 -0.00044 1.91292 A50 1.91629 0.00003 0.00000 0.00060 0.00032 1.91661 A51 1.90298 -0.00003 0.00000 -0.00076 -0.00039 1.90259 A52 1.86566 0.00001 0.00000 0.00011 0.00006 1.86572 A53 1.96202 -0.00002 0.00000 -0.00036 -0.00020 1.96182 A54 1.91566 0.00000 0.00000 -0.00027 -0.00017 1.91549 A55 1.90260 0.00002 0.00000 0.00048 0.00029 1.90289 A56 1.90288 -0.00002 0.00000 -0.00038 -0.00025 1.90263 A57 1.91248 0.00002 0.00000 0.00094 0.00058 1.91306 A58 1.86573 -0.00002 0.00000 -0.00042 -0.00025 1.86548 D1 -0.00302 0.00005 0.00001 0.00114 0.00073 -0.00229 D2 3.13647 0.00001 0.00000 0.00077 0.00055 3.13701 D3 3.13898 0.00000 0.00000 0.00088 0.00051 3.13949 D4 -0.00472 -0.00003 0.00000 0.00050 0.00033 -0.00440 D5 0.00121 -0.00004 0.00000 -0.00116 -0.00073 0.00048 D6 -3.14071 -0.00001 0.00000 -0.00095 -0.00055 -3.14126 D7 0.00345 -0.00003 -0.00001 -0.00064 -0.00043 0.00302 D8 2.17143 0.00013 -0.00006 0.06113 0.03699 2.20842 D9 3.13933 0.00000 0.00001 -0.00292 -0.00184 3.13749 D10 -3.13579 0.00001 -0.00001 -0.00023 -0.00022 -3.13601 D11 -0.96780 0.00016 -0.00005 0.06154 0.03719 -0.93061 D12 0.00009 0.00004 0.00002 -0.00250 -0.00164 -0.00154 D13 -0.00279 0.00001 0.00001 -0.00007 -0.00002 -0.00281 D14 3.13803 -0.00002 0.00001 0.00040 0.00021 3.13824 D15 -1.74047 0.00014 -0.00005 0.04244 0.02555 -1.71492 D16 1.40036 0.00011 -0.00005 0.04290 0.02577 1.42613 D17 -3.13929 -0.00002 -0.00001 0.00198 0.00126 -3.13803 D18 0.00154 -0.00004 -0.00001 0.00244 0.00148 0.00302 D19 0.26060 0.00000 -0.00238 0.13722 0.08047 0.34108 D20 2.18420 -0.00014 -0.00232 0.11115 0.06387 2.24807 D21 -2.12388 -0.00001 -0.00228 0.09625 0.05545 -2.06842 D22 -1.11865 0.00019 -0.00012 0.08876 0.05307 -1.06558 D23 2.01658 0.00023 -0.00009 0.08621 0.05148 2.06806 D24 0.00468 0.00002 0.00000 -0.00725 -0.00441 0.00026 D25 0.00084 0.00002 -0.00001 0.00078 0.00047 0.00132 D26 -3.14014 0.00004 -0.00001 0.00041 0.00030 -3.13984 D27 -1.34912 0.00009 0.00224 -0.06833 -0.03879 -1.38790 D28 2.86030 0.00000 0.00224 -0.07088 -0.04038 2.81992 D29 2.07837 -0.00021 0.00224 -0.02464 -0.01249 2.06588 D30 0.78230 -0.00001 0.00224 -0.06949 -0.03939 0.74291 D31 3.13010 0.00002 0.00001 -0.00797 -0.00483 3.12527 D32 -1.10936 0.00001 0.00001 -0.00764 -0.00462 -1.11398 D33 1.01539 -0.00001 0.00001 -0.00640 -0.00393 1.01146 D34 -1.10150 -0.00005 0.00001 -0.00781 -0.00470 -1.10620 D35 0.94222 -0.00006 0.00001 -0.00748 -0.00449 0.93773 D36 3.06697 -0.00008 0.00001 -0.00625 -0.00380 3.06317 D37 -3.07137 -0.00006 0.00000 0.00762 0.00453 -3.06684 D38 -1.02764 -0.00007 -0.00001 0.00795 0.00474 -1.02291 D39 1.09711 -0.00009 0.00000 0.00918 0.00543 1.10253 D40 1.02450 0.00001 0.00000 -0.00824 -0.00491 1.01958 D41 3.06822 0.00000 0.00000 -0.00790 -0.00471 3.06351 D42 -1.09021 -0.00002 0.00000 -0.00667 -0.00402 -1.09423 D43 -0.04894 -0.00024 -0.00003 0.07692 0.04621 -0.00273 D44 -0.37018 0.00008 -0.00003 0.02588 0.01546 -0.35471 D45 -2.44698 -0.00001 -0.00004 0.03292 0.01975 -2.42723 D46 1.86949 -0.00006 -0.00005 0.03637 0.02174 1.89123 D47 -1.52997 -0.00009 -0.00002 0.00239 0.00128 -1.52869 D48 0.59799 -0.00009 -0.00002 0.00365 0.00199 0.59998 D49 2.63487 -0.00009 -0.00002 0.00349 0.00190 2.63676 D50 0.56909 0.00004 -0.00001 0.00650 0.00392 0.57300 D51 2.69705 0.00005 0.00000 0.00775 0.00462 2.70167 D52 -1.54926 0.00004 0.00000 0.00760 0.00453 -1.54473 D53 2.69604 0.00008 -0.00001 0.00621 0.00378 2.69982 D54 -1.45918 0.00009 -0.00001 0.00747 0.00448 -1.45470 D55 0.57770 0.00008 -0.00001 0.00731 0.00439 0.58209 D56 -1.77647 -0.00006 0.00002 -0.01003 -0.00567 -1.78214 D57 0.35150 -0.00005 0.00002 -0.00877 -0.00497 0.34653 D58 2.38837 -0.00005 0.00002 -0.00893 -0.00506 2.38331 D59 0.48312 -0.00001 0.00000 0.00787 0.00468 0.48780 D60 -1.63793 0.00002 0.00000 0.00878 0.00526 -1.63267 D61 2.60720 0.00003 -0.00001 0.00916 0.00549 2.61269 D62 -1.62574 -0.00003 0.00000 0.00960 0.00573 -1.62001 D63 2.53640 0.00000 -0.00001 0.01052 0.00630 2.54270 D64 0.49834 0.00001 -0.00001 0.01090 0.00653 0.50487 D65 2.60833 -0.00001 0.00000 0.00944 0.00561 2.61394 D66 0.48728 0.00002 -0.00001 0.01036 0.00619 0.49347 D67 -1.55078 0.00002 -0.00001 0.01073 0.00642 -1.54436 D68 -1.08738 -0.00001 -0.00001 0.00809 0.00485 -1.08253 D69 0.95433 -0.00002 0.00000 0.00709 0.00426 0.95859 D70 3.08152 0.00001 0.00000 0.00740 0.00442 3.08594 D71 -3.12988 -0.00006 -0.00001 0.00897 0.00538 -3.12450 D72 -1.08817 -0.00007 -0.00001 0.00797 0.00478 -1.08338 D73 1.03902 -0.00004 0.00000 0.00828 0.00495 1.04397 D74 1.03543 -0.00001 -0.00001 0.00942 0.00563 1.04106 D75 3.07714 -0.00003 -0.00001 0.00841 0.00503 3.08218 D76 -1.07886 0.00001 0.00000 0.00873 0.00520 -1.07366 D77 2.68065 0.00005 0.00000 -0.00727 -0.00434 2.67630 D78 -1.47422 0.00003 0.00000 -0.00811 -0.00487 -1.47909 D79 0.56220 0.00001 0.00001 -0.00830 -0.00498 0.55721 D80 -1.55684 0.00009 0.00000 -0.00771 -0.00461 -1.56145 D81 0.57148 0.00007 0.00001 -0.00856 -0.00513 0.56634 D82 2.60789 0.00005 0.00001 -0.00874 -0.00525 2.60264 D83 0.55706 0.00005 0.00000 -0.00815 -0.00486 0.55220 D84 2.68538 0.00003 0.00001 -0.00899 -0.00538 2.67999 D85 -1.56139 0.00002 0.00001 -0.00918 -0.00550 -1.56689 D86 0.47266 -0.00005 0.00000 -0.00803 -0.00479 0.46787 D87 -1.64771 -0.00001 0.00000 -0.00907 -0.00540 -1.65310 D88 2.59693 -0.00002 0.00001 -0.00911 -0.00543 2.59151 D89 -1.63543 -0.00003 0.00001 -0.00895 -0.00537 -1.64079 D90 2.52739 0.00001 0.00001 -0.00999 -0.00597 2.52142 D91 0.48884 0.00000 0.00001 -0.01003 -0.00600 0.48284 D92 2.60033 -0.00002 0.00001 -0.00822 -0.00493 2.59540 D93 0.47996 0.00002 0.00001 -0.00925 -0.00554 0.47443 D94 -1.55858 0.00001 0.00001 -0.00929 -0.00557 -1.56415 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.234290 0.001800 NO RMS Displacement 0.037594 0.001200 NO Predicted change in Energy=-1.729936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834297 -1.189326 0.722946 2 6 0 1.653661 -0.577126 1.410722 3 6 0 1.901935 0.739162 1.570796 4 6 0 3.250868 1.029828 0.988916 5 8 0 3.782777 -0.173367 0.484898 6 1 0 0.784040 -1.171629 1.694477 7 1 0 -0.887447 1.207078 0.120554 8 8 0 3.933979 2.029700 0.871376 9 8 0 3.123390 -2.311105 0.351647 10 6 0 -1.872710 1.371194 -0.391280 11 6 0 -1.813335 0.758926 -1.774540 12 1 0 -2.032387 2.477142 -0.472928 13 1 0 1.292341 1.523516 2.020817 14 1 0 -2.803467 0.907075 -2.281357 15 1 0 -1.042296 1.290312 -2.390542 16 6 0 -1.953890 -1.366595 -0.425978 17 1 0 -2.149276 -2.456882 -0.600289 18 1 0 -1.138872 -1.295648 0.342884 19 6 0 -3.204265 -0.707481 0.115032 20 1 0 -4.020941 -0.796770 -0.649601 21 1 0 -3.548988 -1.250809 1.033009 22 6 0 -2.978821 0.756078 0.444576 23 1 0 -2.720978 0.865886 1.530479 24 1 0 -3.934278 1.319555 0.277742 25 6 0 -1.488969 -0.722042 -1.717822 26 1 0 -0.382518 -0.871984 -1.823410 27 1 0 -1.972058 -1.235877 -2.590041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497240 0.000000 3 C 2.303739 1.349028 0.000000 4 C 2.273525 2.304624 1.497562 0.000000 5 O 1.410125 2.356546 2.355727 1.408772 0.000000 6 H 2.268862 1.090959 2.217230 3.380750 3.384084 7 H 4.467326 3.362312 3.178490 4.232153 4.883581 8 O 3.404917 3.505180 2.506767 1.216635 2.241815 9 O 1.216481 2.507674 3.504626 3.403556 2.241087 10 C 5.472995 4.413440 4.300832 5.317191 5.927722 11 C 5.624376 4.893975 4.999490 5.775485 6.106611 12 H 6.209486 5.144282 4.761961 5.669611 6.462102 13 H 3.379588 2.217085 1.090567 2.268122 3.382415 14 H 6.723475 5.974972 6.083428 6.882204 7.224828 15 H 5.556112 5.020470 4.966333 5.469903 5.804467 16 C 4.927290 4.124458 4.825838 5.902057 5.929826 17 H 5.309768 4.694675 5.598269 6.621500 6.448358 18 H 3.992721 3.074865 3.859369 5.009492 5.049981 19 C 6.088182 5.029438 5.503209 6.741710 7.017181 20 H 7.002304 6.041049 6.509202 7.674660 7.910356 21 H 6.391106 5.259664 5.827672 7.172258 7.430752 22 C 6.136320 4.916376 5.009036 6.259414 6.825298 23 H 5.978050 4.608046 4.624825 5.998592 6.668741 24 H 7.232309 6.008835 6.005850 7.226066 7.862866 25 C 4.986615 4.436768 4.944528 5.732498 5.739715 26 H 4.114915 3.833089 4.397175 4.972681 4.813110 27 H 5.837730 5.439292 6.018403 6.724679 6.610772 6 7 8 9 10 6 H 0.000000 7 H 3.305956 0.000000 8 O 4.565974 4.948392 0.000000 9 O 2.928166 5.340208 4.446320 0.000000 10 C 4.227843 1.122342 5.978760 6.250783 0.000000 11 C 4.744205 2.156268 6.453476 6.190074 1.513871 12 H 5.093470 1.810020 6.132282 7.084438 1.120394 13 H 2.762006 2.909056 2.925011 4.565434 3.982331 14 H 5.744430 3.087121 7.522845 7.239961 2.157337 15 H 5.107253 2.517242 5.995841 6.151646 2.166374 16 C 3.468516 2.838977 6.919895 5.222602 2.739212 17 H 3.939818 3.941627 7.700727 5.359892 3.843740 18 H 2.353673 2.525130 6.088601 4.381565 2.861741 19 C 4.314702 3.005531 7.682366 6.531984 2.519977 20 H 5.359390 3.798333 8.578056 7.371375 3.062955 21 H 4.383941 3.735985 8.172066 6.790369 3.422486 22 C 4.408790 2.163848 7.042093 6.830317 1.516742 23 H 4.057526 2.337977 6.788028 6.755705 2.160568 24 H 5.520477 3.052956 7.922510 7.937117 2.168022 25 C 4.124619 2.731841 6.609417 5.299215 2.507709 26 H 3.718356 2.890752 5.857797 4.369592 3.050166 27 H 5.094831 3.806801 7.584634 5.981073 3.411926 11 12 13 14 15 11 C 0.000000 12 H 2.166666 0.000000 13 H 4.963321 4.264034 0.000000 14 H 1.122129 2.515967 5.971963 0.000000 15 H 1.120862 2.462943 4.996499 1.805690 0.000000 16 C 2.521153 3.844825 4.987742 3.055125 3.427778 17 H 3.439933 4.937051 5.878647 3.817088 4.297891 18 H 3.026492 3.962052 4.083374 3.809135 3.764058 19 C 2.766861 3.443954 5.369249 2.917210 3.865642 20 H 2.925611 3.834587 6.383245 2.654799 4.032259 21 H 3.864434 4.297155 5.666666 4.024585 4.945856 22 C 2.506559 2.167859 4.616960 2.735738 3.474684 23 H 3.429053 2.661568 4.096295 3.812951 4.286317 24 H 3.004090 2.349617 5.513389 2.828048 3.934990 25 C 1.517134 3.475606 5.172585 2.167833 2.168325 26 H 2.170137 3.970203 4.829250 3.039040 2.330766 27 H 2.160896 4.274612 6.287334 2.319218 2.699238 16 17 18 19 20 16 C 0.000000 17 H 1.121287 0.000000 18 H 1.122692 1.805257 0.000000 19 C 1.513460 2.164507 2.159561 0.000000 20 H 2.155784 2.502305 3.088725 1.122317 0.000000 21 H 2.164806 2.466062 2.507377 1.121035 1.805565 22 C 2.512785 3.478936 2.757777 1.517047 2.166697 23 H 3.065962 3.988458 2.930131 2.170839 3.034317 24 H 3.410654 4.268330 3.828554 2.160618 2.312208 25 C 1.516727 2.166692 2.167510 2.510340 2.749102 26 H 2.160247 2.670086 2.333322 3.427372 3.823821 27 H 2.168083 2.341234 3.049561 3.019099 2.855879 21 22 23 24 25 21 H 0.000000 22 C 2.167704 0.000000 23 H 2.326688 1.121484 0.000000 24 H 2.706594 1.121712 1.802016 0.000000 25 C 3.477117 3.013380 3.819793 3.758979 0.000000 26 H 4.281258 3.812497 4.442652 4.672545 1.121547 27 H 3.951382 3.767009 4.685827 4.313318 1.121681 26 27 26 H 0.000000 27 H 1.801883 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.475461 1.184358 -0.141744 2 6 0 1.497984 0.434973 -0.993031 3 6 0 1.792650 -0.878641 -0.906609 4 6 0 2.969378 -1.029861 0.007247 5 8 0 3.352898 0.251754 0.448855 6 1 0 0.712969 0.947683 -1.550766 7 1 0 -1.254550 -1.273625 -0.093369 8 8 0 3.617237 -1.974207 0.417964 9 8 0 2.655357 2.357062 0.127010 10 6 0 -2.330795 -1.412047 0.193319 11 6 0 -2.607021 -0.620237 1.453692 12 1 0 -2.492092 -2.503461 0.388467 13 1 0 1.315923 -1.741802 -1.372464 14 1 0 -3.687001 -0.743727 1.732201 15 1 0 -1.996999 -1.030878 2.299611 16 6 0 -2.450376 1.299998 -0.172460 17 1 0 -2.694331 2.394040 -0.201496 18 1 0 -1.476064 1.164137 -0.713471 19 6 0 -3.529715 0.520478 -0.892139 20 1 0 -4.504858 0.673869 -0.358132 21 1 0 -3.654341 0.921875 -1.931402 22 6 0 -3.215464 -0.962386 -0.953707 23 1 0 -2.707200 -1.203294 -1.923942 24 1 0 -4.176536 -1.540566 -0.936743 25 6 0 -2.296045 0.853114 1.268698 26 1 0 -1.247680 1.064498 1.606508 27 1 0 -2.977506 1.455886 1.924780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2127437 0.3311117 0.2975781 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 455.5416388614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.178632097502 A.U. after 13 cycles Convg = 0.8789D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427102 0.000445609 -0.000123033 2 6 0.000302822 0.000327536 0.000218976 3 6 -0.000231711 -0.000130821 -0.000486066 4 6 -0.000173162 -0.000003959 0.000313964 5 8 -0.000170425 -0.000361819 -0.000005063 6 1 -0.000091858 0.000064740 -0.000097975 7 1 0.000342209 0.000753205 0.000115691 8 8 0.000009895 -0.000133204 -0.000024794 9 8 -0.000097187 -0.000085564 0.000035386 10 6 -0.000083521 -0.000758369 -0.000065123 11 6 -0.000127150 0.000018267 0.000115052 12 1 0.000200285 0.000132495 0.000114653 13 1 -0.000103201 -0.000124133 0.000038271 14 1 0.000011014 -0.000034628 0.000027400 15 1 0.000019692 0.000014300 0.000010162 16 6 -0.000054861 -0.000361732 -0.000030785 17 1 0.000070865 0.000015295 0.000036700 18 1 0.000034529 0.000130436 0.000039770 19 6 -0.000178776 -0.000071313 -0.000063344 20 1 0.000050620 0.000050391 -0.000005642 21 1 -0.000041914 -0.000032350 -0.000018568 22 6 -0.000127214 0.000180945 0.000041208 23 1 0.000046706 0.000004708 -0.000010396 24 1 0.000017044 -0.000019756 0.000022133 25 6 -0.000018763 -0.000010982 -0.000207626 26 1 -0.000017114 -0.000060429 -0.000014045 27 1 -0.000015921 0.000051133 0.000023094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758369 RMS 0.000193350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000430665 RMS 0.000078363 Search for a local minimum. Step number 44 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 40 43 44 DE= -2.06D-05 DEPred=-1.73D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.2146D+00 6.5348D-01 Trust test= 1.19D+00 RLast= 2.18D-01 DXMaxT set to 7.22D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.00001 0.00016 0.00121 0.00384 0.00473 Eigenvalues --- 0.00557 0.00848 0.01033 0.01154 0.01707 Eigenvalues --- 0.01808 0.01938 0.02326 0.03066 0.03325 Eigenvalues --- 0.03540 0.03893 0.04062 0.04202 0.04477 Eigenvalues --- 0.04568 0.04827 0.05032 0.05177 0.05253 Eigenvalues --- 0.05548 0.05645 0.06365 0.07871 0.08135 Eigenvalues --- 0.08251 0.08373 0.08509 0.08891 0.09002 Eigenvalues --- 0.09469 0.11611 0.12110 0.12567 0.13677 Eigenvalues --- 0.14703 0.16177 0.18693 0.19702 0.22899 Eigenvalues --- 0.23363 0.24551 0.24651 0.25419 0.26166 Eigenvalues --- 0.26988 0.27825 0.29505 0.30152 0.30499 Eigenvalues --- 0.30855 0.30994 0.31112 0.31159 0.31180 Eigenvalues --- 0.31451 0.31536 0.32080 0.33044 0.33155 Eigenvalues --- 0.34371 0.36192 0.41042 0.43512 0.46107 Eigenvalues --- 0.50400 0.56692 0.82987 0.98070 1.15784 Eigenvalue 1 is 1.45D-05 Eigenvector: D19 D20 D21 D28 D30 1 -0.41771 -0.38783 -0.37394 0.35648 0.35541 D27 D29 R9 R8 D22 1 0.35348 0.29862 -0.08398 -0.08349 -0.08175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 RFO step: Lambda=-4.37590110D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.57771 -2.57771 New curvilinear step failed, DQL= 8.20D+00 SP=-4.67D-02. New curvilinear step failed, DQL= 8.20D+00 SP=-5.00D-02. New curvilinear step failed, DQL= 8.20D+00 SP=-5.36D-02. New curvilinear step failed, DQL= 8.20D+00 SP=-5.73D-02. New curvilinear step failed, DQL= 8.20D+00 SP=-6.10D-02. New curvilinear step failed, DQL= 8.20D+00 SP=-6.35D-02. New curvilinear step failed, DQL= 8.20D+00 SP=-6.59D-02. New curvilinear step failed, DQL= 8.20D+00 SP=-6.83D-02. New curvilinear step failed, DQL= 8.21D+00 SP=-7.07D-02. New curvilinear step failed, DQL= 8.21D+00 SP=-7.32D-02. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.13731954 RMS(Int)= 0.61071272 OIter 1 Iteration 2 Try 1 RMS(Cart)= 1.81400485 RMS(Int)= 0.95959882 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82937 0.00002 0.00037 -0.00010 0.00939 2.83876 R2 2.66475 -0.00043 -0.00175 -0.00073 0.04640 2.71115 R3 2.29882 0.00005 0.00013 0.00008 0.00765 2.30646 R4 2.54929 -0.00042 -0.00061 0.00046 0.02732 2.57661 R5 2.06161 0.00001 0.00000 0.00000 0.03659 2.09820 R6 7.79410 0.00017 0.12316 0.05377 0.19481 7.98890 R7 2.82998 -0.00016 -0.00011 0.00016 0.03753 2.86751 R8 6.00648 -0.00016 0.14210 0.05872 0.20484 6.21132 R9 8.12739 -0.00007 0.14222 0.05911 0.20215 8.32955 R10 2.06087 -0.00004 0.00097 0.00141 0.00445 2.06532 R11 2.66219 0.00011 0.00102 0.00014 0.00537 2.66756 R12 2.29911 -0.00010 -0.00020 -0.00013 0.03893 2.33804 R13 2.12092 0.00009 -0.00061 0.00035 0.00049 2.12141 R14 2.86080 -0.00002 -0.00043 -0.00040 0.00027 2.86107 R15 2.11724 0.00009 -0.00042 0.00044 0.00246 2.11970 R16 7.52552 -0.00010 0.12270 0.05169 0.17521 7.70072 R17 2.86623 0.00005 0.00098 -0.00005 0.00386 2.87009 R18 2.12052 -0.00003 0.00015 0.00024 0.00103 2.12155 R19 2.11812 0.00001 -0.00031 0.00005 0.00157 2.11969 R20 2.86697 0.00008 -0.00035 0.00033 0.00243 2.86940 R21 2.11893 -0.00003 -0.00001 -0.00008 0.00204 2.12096 R22 2.12158 0.00006 -0.00021 -0.00014 0.00000 2.12158 R23 2.86002 0.00017 -0.00048 0.00056 0.00310 2.86313 R24 2.86620 0.00010 -0.00033 0.00026 0.00147 2.86767 R25 2.12087 -0.00004 -0.00022 0.00017 0.00024 2.12111 R26 2.11845 0.00001 0.00050 -0.00006 0.00167 2.12012 R27 2.86680 0.00018 0.00016 0.00062 0.00338 2.87018 R28 2.11930 0.00000 -0.00023 0.00007 0.00008 2.11938 R29 2.11973 -0.00003 -0.00005 -0.00013 0.00155 2.12128 R30 2.11942 -0.00001 0.00038 0.00004 0.00207 2.12149 R31 2.11967 -0.00003 -0.00048 -0.00012 -0.00033 2.11934 A1 1.88951 0.00004 0.00020 -0.00003 0.00754 1.89704 A2 2.35274 -0.00017 -0.00197 -0.00078 -0.01509 2.33764 A3 2.04094 0.00012 0.00177 0.00080 0.00756 2.04850 A4 1.88425 0.00006 0.00029 0.00031 -0.01442 1.86983 A5 2.12377 0.00003 0.00036 -0.00024 0.00365 2.12742 A6 2.27516 -0.00009 -0.00065 -0.00007 0.01077 2.28593 A7 1.88499 -0.00004 -0.00039 -0.00059 0.01589 1.90089 A8 1.49872 -0.00009 -0.09209 -0.03812 -0.12536 1.37337 A9 2.27556 -0.00006 -0.00172 0.00066 -0.01076 2.26480 A10 2.19522 0.00018 0.12181 0.05244 0.17267 2.36789 A11 2.12261 0.00010 0.00209 -0.00008 -0.00517 2.11744 A12 1.15038 -0.00003 -0.00081 -0.00013 -0.00228 1.14810 A13 1.88950 0.00003 0.00005 0.00015 -0.01163 1.87787 A14 2.35012 0.00009 0.00088 0.00006 0.01277 2.36289 A15 2.04356 -0.00012 -0.00093 -0.00022 -0.00113 2.04242 A16 1.87652 -0.00010 -0.00015 0.00014 0.00263 1.87914 A17 3.14054 -0.00007 0.04659 0.01978 -0.06238 3.07816 A18 1.89983 0.00008 0.00903 0.00082 0.00931 1.90913 A19 1.87831 -0.00014 -0.00482 -0.00204 -0.00679 1.87151 A20 0.25233 -0.00003 0.01251 0.00508 0.01866 0.27099 A21 1.90665 0.00007 -0.00222 0.00053 -0.00181 1.90484 A22 1.91583 0.00006 0.00155 0.00019 0.00237 1.91820 A23 2.13855 0.00007 0.01526 0.00270 0.01708 2.15563 A24 1.94779 -0.00011 -0.00475 0.00083 -0.00392 1.94387 A25 1.69074 -0.00009 -0.02592 -0.01127 -0.03661 1.65412 A26 1.91404 0.00004 0.00123 -0.00044 0.00076 1.91480 A27 1.83519 0.00003 0.00993 0.00641 0.01572 1.85091 A28 1.90148 -0.00003 -0.00141 -0.00032 -0.00243 1.89905 A29 1.91495 -0.00005 0.00181 -0.00010 0.00168 1.91664 A30 1.94875 0.00013 -0.00057 0.00028 0.00010 1.94885 A31 1.87147 0.00003 0.00027 0.00001 0.00088 1.87235 A32 1.91178 -0.00004 -0.00080 0.00004 -0.00084 1.91094 A33 1.91374 -0.00005 0.00072 0.00006 0.00061 1.91435 A34 1.73838 0.00002 0.01225 0.00451 0.01625 1.75463 A35 1.86963 0.00000 0.00010 0.00101 0.00106 1.87069 A36 1.91248 0.00004 -0.00099 0.00095 -0.00004 1.91243 A37 1.91158 0.00003 0.00018 0.00057 0.00120 1.91277 A38 1.90438 0.00003 -0.00158 -0.00064 -0.00196 1.90242 A39 1.91125 0.00002 -0.00156 -0.00069 -0.00307 1.90818 A40 1.95265 -0.00013 0.00369 -0.00112 0.00273 1.95538 A41 1.89968 -0.00001 -0.00033 0.00045 0.00012 1.89981 A42 1.91314 -0.00002 -0.00198 -0.00005 -0.00164 1.91150 A43 1.95522 0.00005 0.00385 -0.00130 0.00248 1.95770 A44 1.87085 0.00001 -0.00019 0.00030 -0.00072 1.87013 A45 1.91016 -0.00003 -0.00090 0.00031 -0.00039 1.90977 A46 1.91282 0.00000 -0.00062 0.00036 -0.00001 1.91282 A47 1.96050 0.00001 0.00074 -0.00036 0.00038 1.96088 A48 1.90310 -0.00003 0.00037 -0.00044 0.00027 1.90337 A49 1.91292 0.00001 -0.00112 -0.00032 -0.00132 1.91160 A50 1.91661 0.00002 0.00084 0.00012 0.00047 1.91708 A51 1.90259 -0.00002 -0.00101 0.00073 0.00048 1.90307 A52 1.86572 0.00001 0.00016 0.00030 -0.00031 1.86540 A53 1.96182 -0.00001 -0.00051 -0.00026 -0.00069 1.96113 A54 1.91549 0.00001 -0.00044 0.00039 -0.00008 1.91541 A55 1.90289 0.00001 0.00074 -0.00006 0.00101 1.90390 A56 1.90263 -0.00001 -0.00066 -0.00058 -0.00077 1.90186 A57 1.91306 0.00001 0.00150 0.00018 0.00109 1.91414 A58 1.86548 0.00000 -0.00064 0.00037 -0.00055 1.86493 D1 -0.00229 0.00003 0.00189 -0.00031 0.00176 -0.00053 D2 3.13701 0.00001 0.00141 -0.00126 0.00048 3.13749 D3 3.13949 0.00001 0.00132 -0.00053 0.00004 3.13953 D4 -0.00440 -0.00002 0.00085 -0.00148 -0.00124 -0.00564 D5 0.00048 -0.00002 -0.00188 -0.00026 -0.00236 -0.00188 D6 -3.14126 0.00000 -0.00143 -0.00008 -0.00097 3.14096 D7 0.00302 -0.00004 -0.00110 0.00071 -0.00045 0.00257 D8 2.20842 0.00012 0.09534 0.04295 0.14398 2.35240 D9 3.13749 0.00003 -0.00474 -0.00025 -0.00476 3.13273 D10 -3.13601 -0.00001 -0.00057 0.00177 0.00101 -3.13500 D11 -0.93061 0.00015 0.09587 0.04401 0.14543 -0.78518 D12 -0.00154 0.00006 -0.00422 0.00081 -0.00331 -0.00485 D13 -0.00281 0.00003 -0.00004 -0.00089 -0.00101 -0.00382 D14 3.13824 0.00000 0.00053 -0.00013 0.00016 3.13840 D15 -1.71492 0.00009 0.06586 0.02676 0.08626 -1.62866 D16 1.42613 0.00007 0.06643 0.02752 0.08743 1.51356 D17 -3.13803 -0.00003 0.00324 -0.00003 0.00291 -3.13512 D18 0.00302 -0.00005 0.00381 0.00073 0.00408 0.00710 D19 0.34108 0.00000 0.20744 0.08005 -3.02554 -2.68446 D20 2.24807 -0.00009 0.16463 0.06038 -3.09015 -0.84208 D21 -2.06842 -0.00001 0.14295 0.05059 -3.12289 1.09187 D22 -1.06558 0.00014 0.13679 0.05831 0.19199 -0.87359 D23 2.06806 0.00021 0.13271 0.05724 0.18728 2.25534 D24 0.00026 0.00002 -0.01138 -0.00496 -0.01603 -0.01576 D25 0.00132 0.00000 0.00122 0.00068 0.00205 0.00337 D26 -3.13984 0.00001 0.00077 0.00007 0.00113 -3.13872 D27 -1.38790 0.00005 -0.09998 -0.03643 -3.10272 1.79256 D28 2.81992 0.00001 -0.10409 -0.03597 -3.10680 -0.28688 D29 2.06588 -0.00017 -0.03219 -0.00282 -3.01160 -0.94572 D30 0.74291 0.00001 -0.10154 -0.03456 -3.10283 -2.35992 D31 3.12527 0.00005 -0.01245 0.00351 -0.00954 3.11573 D32 -1.11398 0.00004 -0.01191 0.00329 -0.00893 -1.12291 D33 1.01146 0.00004 -0.01013 0.00349 -0.00693 1.00453 D34 -1.10620 -0.00004 -0.01212 0.00165 -0.01092 -1.11712 D35 0.93773 -0.00004 -0.01158 0.00143 -0.01031 0.92741 D36 3.06317 -0.00005 -0.00980 0.00163 -0.00831 3.05486 D37 -3.06684 -0.00002 0.01167 0.01498 0.02572 -3.04112 D38 -1.02291 -0.00002 0.01221 0.01476 0.02633 -0.99658 D39 1.10253 -0.00003 0.01399 0.01496 0.02833 1.13086 D40 1.01958 -0.00002 -0.01267 0.00178 -0.01096 1.00863 D41 3.06351 -0.00003 -0.01213 0.00156 -0.01035 3.05316 D42 -1.09423 -0.00003 -0.01035 0.00176 -0.00835 -1.10258 D43 -0.00273 -0.00019 0.11911 0.05142 0.16062 0.15789 D44 -0.35471 0.00005 0.03986 0.01265 0.05254 -0.30217 D45 -2.42723 0.00000 0.05090 0.02003 0.07059 -2.35664 D46 1.89123 -0.00001 0.05603 0.02281 0.07884 1.97007 D47 -1.52869 -0.00007 0.00331 -0.00180 0.00207 -1.52662 D48 0.59998 -0.00006 0.00512 -0.00219 0.00310 0.60308 D49 2.63676 -0.00006 0.00489 -0.00226 0.00213 2.63890 D50 0.57300 0.00001 0.01009 0.00012 0.01001 0.58301 D51 2.70167 0.00002 0.01190 -0.00028 0.01103 2.71271 D52 -1.54473 0.00002 0.01167 -0.00035 0.01006 -1.53466 D53 2.69982 0.00004 0.00973 0.00061 0.01091 2.71072 D54 -1.45470 0.00005 0.01154 0.00022 0.01194 -1.44276 D55 0.58209 0.00005 0.01131 0.00015 0.01097 0.59305 D56 -1.78214 -0.00003 -0.01462 -0.00943 -0.02321 -1.80535 D57 0.34653 -0.00002 -0.01281 -0.00983 -0.02218 0.32435 D58 2.38331 -0.00002 -0.01304 -0.00990 -0.02315 2.36016 D59 0.48780 0.00000 0.01207 -0.00488 0.00726 0.49506 D60 -1.63267 0.00002 0.01356 -0.00423 0.00877 -1.62390 D61 2.61269 0.00001 0.01415 -0.00487 0.00889 2.62158 D62 -1.62001 -0.00002 0.01476 -0.00469 0.01081 -1.60920 D63 2.54270 0.00000 0.01624 -0.00405 0.01231 2.55502 D64 0.50487 0.00000 0.01683 -0.00468 0.01244 0.51731 D65 2.61394 -0.00001 0.01447 -0.00477 0.00988 2.62382 D66 0.49347 0.00001 0.01596 -0.00413 0.01138 0.50486 D67 -1.54436 0.00000 0.01655 -0.00476 0.01151 -1.53285 D68 -1.08253 -0.00001 0.01251 -0.00462 0.00810 -1.07443 D69 0.95859 -0.00001 0.01097 -0.00403 0.00638 0.96497 D70 3.08594 0.00000 0.01139 -0.00448 0.00690 3.09283 D71 -3.12450 -0.00005 0.01387 -0.00601 0.00797 -3.11653 D72 -1.08338 -0.00005 0.01233 -0.00542 0.00626 -1.07712 D73 1.04397 -0.00004 0.01275 -0.00587 0.00678 1.05074 D74 1.04106 -0.00002 0.01451 -0.00398 0.01141 1.05247 D75 3.08218 -0.00002 0.01297 -0.00339 0.00969 3.09187 D76 -1.07366 -0.00001 0.01339 -0.00384 0.01021 -1.06345 D77 2.67630 0.00004 -0.01120 0.00663 -0.00436 2.67195 D78 -1.47909 0.00003 -0.01255 0.00654 -0.00545 -1.48454 D79 0.55721 0.00003 -0.01285 0.00675 -0.00594 0.55127 D80 -1.56145 0.00007 -0.01188 0.00778 -0.00417 -1.56562 D81 0.56634 0.00006 -0.01323 0.00769 -0.00526 0.56108 D82 2.60264 0.00005 -0.01353 0.00791 -0.00575 2.59689 D83 0.55220 0.00004 -0.01252 0.00577 -0.00696 0.54524 D84 2.67999 0.00004 -0.01387 0.00569 -0.00805 2.67194 D85 -1.56689 0.00003 -0.01417 0.00590 -0.00854 -1.57543 D86 0.46787 0.00000 -0.01235 0.00093 -0.01178 0.45609 D87 -1.65310 0.00002 -0.01391 0.00165 -0.01271 -1.66581 D88 2.59151 0.00001 -0.01399 0.00080 -0.01287 2.57863 D89 -1.64079 0.00000 -0.01383 0.00100 -0.01330 -1.65409 D90 2.52142 0.00002 -0.01539 0.00172 -0.01422 2.50720 D91 0.48284 0.00001 -0.01547 0.00087 -0.01439 0.46846 D92 2.59540 0.00001 -0.01272 0.00024 -0.01220 2.58320 D93 0.47443 0.00002 -0.01428 0.00097 -0.01312 0.46130 D94 -1.56415 0.00001 -0.01435 0.00011 -0.01329 -1.57744 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.854956 0.001800 NO RMS Displacement 0.137320 0.001200 NO Predicted change in Energy=-2.063900D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970550 -1.098537 0.633779 2 6 0 1.720469 -0.515139 1.228397 3 6 0 2.005720 0.770603 1.581372 4 6 0 3.450179 1.069466 1.225309 5 8 0 3.999122 -0.098558 0.653444 6 1 0 0.783141 -1.103645 1.317202 7 1 0 -0.905510 1.139275 0.100675 8 8 0 4.196486 2.051343 1.323799 9 8 0 3.257934 -2.190053 0.169356 10 6 0 -1.880963 1.332099 -0.420423 11 6 0 -1.853122 0.691779 -1.792083 12 1 0 -1.990251 2.443994 -0.520178 13 1 0 1.364113 1.529321 2.036524 14 1 0 -2.842194 0.867069 -2.293490 15 1 0 -1.067336 1.182153 -2.424752 16 6 0 -2.075979 -1.403451 -0.405624 17 1 0 -2.317464 -2.488537 -0.560468 18 1 0 -1.256351 -1.352041 0.359882 19 6 0 -3.296711 -0.683114 0.129597 20 1 0 -4.122905 -0.758693 -0.626428 21 1 0 -3.654212 -1.193601 1.062494 22 6 0 -3.015078 0.779772 0.425407 23 1 0 -2.758292 0.906268 1.509789 24 1 0 -3.947162 1.377002 0.239351 25 6 0 -1.584845 -0.800425 -1.708684 26 1 0 -0.483474 -0.993902 -1.808070 27 1 0 -2.084071 -1.311637 -2.573098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502207 0.000000 3 C 2.307057 1.363485 0.000000 4 C 2.297866 2.345821 1.517419 0.000000 5 O 1.434679 2.386706 2.364348 1.411612 0.000000 6 H 2.291692 1.110320 2.253284 3.441504 3.434139 7 H 4.507309 3.302213 3.286889 4.499077 5.088535 8 O 3.449752 3.567434 2.550705 1.237237 2.260619 9 O 1.220527 2.508128 3.511027 3.431685 2.271134 10 C 5.527794 4.370494 4.407807 5.585560 6.146167 11 C 5.688396 4.832237 5.126117 6.113289 6.391713 12 H 6.204086 5.058007 4.815032 5.876592 6.611698 13 H 3.384372 2.227078 1.092921 2.284996 3.392075 14 H 6.798566 5.927233 6.206942 7.212272 7.511355 15 H 5.555239 4.898791 5.065775 5.808923 6.065023 16 C 5.161470 4.227546 5.033381 6.270062 6.303270 17 H 5.596554 4.837277 5.822318 7.008144 6.861839 18 H 4.243345 3.211882 4.079064 5.363216 5.410859 19 C 6.301217 5.138840 5.686538 7.056391 7.337936 20 H 7.212538 6.135529 6.691275 8.007664 8.248707 21 H 6.639300 5.419874 6.013498 7.457905 7.742090 22 C 6.276878 4.974635 5.152160 6.520990 7.072656 23 H 6.132394 4.707322 4.766480 6.217127 6.885175 24 H 7.357893 6.056439 6.132336 7.469092 8.092723 25 C 5.131046 4.430908 5.117104 6.120153 6.103520 26 H 4.231295 3.782422 4.560469 5.378894 5.191759 27 H 5.989879 5.436938 6.190454 7.122181 6.991950 6 7 8 9 10 6 H 0.000000 7 H 3.059766 0.000000 8 O 4.648109 5.325248 0.000000 9 O 2.936398 5.331361 4.494781 0.000000 10 C 4.006200 1.122602 6.363569 6.257928 0.000000 11 C 4.454333 2.163506 6.939373 6.186687 1.514014 12 H 4.863477 1.806769 6.467623 7.035148 1.121698 13 H 2.790603 3.008460 2.966955 4.572376 4.075047 14 H 5.483052 3.091418 8.001893 7.254183 2.156060 15 H 4.759344 2.530970 6.520349 6.067053 2.168365 16 C 3.351503 2.844608 7.366839 5.422174 2.742533 17 H 3.880376 3.948638 8.160423 5.630879 3.848039 18 H 2.266647 2.529216 6.499661 4.595361 2.864197 19 C 4.269946 3.006623 8.065444 6.725758 2.523480 20 H 5.288286 3.805600 8.995107 7.560347 3.072483 21 H 4.445567 3.731323 8.498906 7.040481 3.423831 22 C 4.332323 2.164479 7.377714 6.945222 1.518786 23 H 4.076590 2.339379 7.050867 6.897749 2.162581 24 H 5.448957 3.054078 8.243165 8.040037 2.169445 25 C 3.854255 2.738195 7.124067 5.376860 2.508976 26 H 3.373971 2.893418 6.401886 4.397628 3.047757 27 H 4.837209 3.813796 8.120396 6.068747 3.415348 11 12 13 14 15 11 C 0.000000 12 H 2.169518 0.000000 13 H 5.070534 4.315682 0.000000 14 H 1.122675 2.521336 6.072941 0.000000 15 H 1.121693 2.464025 5.092686 1.807381 0.000000 16 C 2.522286 3.850105 5.138042 3.050638 3.432140 17 H 3.441932 4.943537 6.036684 3.812978 4.302596 18 H 3.027258 3.965224 4.240308 3.805224 3.769888 19 C 2.768960 3.450776 5.500411 2.912217 3.869630 20 H 2.935053 3.849247 6.514114 2.657521 4.041949 21 H 3.866161 4.301828 5.791945 4.020991 4.949447 22 C 2.505025 2.171184 4.725974 2.725786 3.475488 23 H 3.430408 2.659935 4.202364 3.804406 4.291393 24 H 2.996875 2.354752 5.609160 2.810029 3.927952 25 C 1.518420 3.478959 5.305719 2.168746 2.170526 26 H 2.172029 3.968397 4.955919 3.043420 2.335895 27 H 2.162637 4.281127 6.419473 2.323724 2.697174 16 17 18 19 20 16 C 0.000000 17 H 1.122364 0.000000 18 H 1.122689 1.806828 0.000000 19 C 1.515103 2.166718 2.159528 0.000000 20 H 2.157400 2.501265 3.089012 1.122444 0.000000 21 H 2.165694 2.469364 2.503698 1.121918 1.805900 22 C 2.517734 3.484315 2.764424 1.518834 2.168066 23 H 3.077200 4.000624 2.945857 2.172777 3.032769 24 H 3.412952 4.270599 3.834405 2.163148 2.311201 25 C 1.517504 2.169067 2.165908 2.514662 2.759487 26 H 2.161170 2.674689 2.329296 3.430080 3.833674 27 H 2.169433 2.343127 3.047806 3.028217 2.872650 21 22 23 24 25 21 H 0.000000 22 C 2.169925 0.000000 23 H 2.326413 1.121527 0.000000 24 H 2.715030 1.122533 1.802502 0.000000 25 C 3.480847 3.016112 3.827316 3.757202 0.000000 26 H 4.281775 3.813575 4.449003 4.670144 1.122644 27 H 3.961920 3.772506 4.695066 4.313903 1.121506 26 27 26 H 0.000000 27 H 1.802257 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499779 1.193799 -0.147293 2 6 0 1.459163 0.348699 -0.825194 3 6 0 1.872312 -0.947456 -0.733658 4 6 0 3.194209 -0.990959 0.010155 5 8 0 3.539072 0.336203 0.345357 6 1 0 0.550934 0.792650 -1.284366 7 1 0 -1.298259 -1.221812 0.088439 8 8 0 3.979032 -1.881143 0.359986 9 8 0 2.620952 2.392280 0.049293 10 6 0 -2.364110 -1.373792 0.406399 11 6 0 -2.701235 -0.400313 1.515869 12 1 0 -2.451650 -2.426867 0.782662 13 1 0 1.393054 -1.861064 -1.094365 14 1 0 -3.776076 -0.541992 1.807490 15 1 0 -2.078063 -0.624823 2.421102 16 6 0 -2.654909 1.228353 -0.409547 17 1 0 -2.968920 2.285043 -0.620507 18 1 0 -1.670021 1.066149 -0.923470 19 6 0 -3.676518 0.270256 -0.987389 20 1 0 -4.666351 0.452516 -0.490505 21 1 0 -3.811549 0.480992 -2.081033 22 6 0 -3.274171 -1.181525 -0.794240 23 1 0 -2.752404 -1.557399 -1.713099 24 1 0 -4.199525 -1.804144 -0.667167 25 6 0 -2.478507 1.038764 1.085698 26 1 0 -1.444282 1.365491 1.375455 27 1 0 -3.195429 1.701586 1.637482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497787 0.3059403 0.2753541 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.9899203403 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. SCF Done: E(RAM1) = -0.175776578126 A.U. after 15 cycles Convg = 0.4169D-08 -V/T = 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006979176 0.005007902 -0.000149892 2 6 0.009036667 0.015650679 0.002637053 3 6 0.006104584 -0.011148005 -0.006725304 4 6 0.010166552 0.013706156 0.001881971 5 8 -0.016971221 -0.006673798 0.002852188 6 1 0.011559428 0.008080465 -0.000964843 7 1 0.000241025 0.000105289 -0.000671333 8 8 -0.028656281 -0.035913366 -0.003203190 9 8 0.000100070 0.012938221 0.004329388 10 6 -0.001182847 -0.000648792 0.001055225 11 6 0.000390696 -0.000438269 0.000295543 12 1 -0.000136140 -0.000766873 -0.000107317 13 1 0.001604167 -0.001567358 -0.000760048 14 1 0.000397544 -0.000094716 0.000026751 15 1 -0.000402992 -0.000349909 0.000437412 16 6 -0.000684745 0.000386799 0.000016416 17 1 0.000198678 0.000861923 0.000112057 18 1 -0.000135400 -0.000074296 0.000093577 19 6 0.000679359 0.000347131 -0.000208790 20 1 0.000284333 0.000103053 0.000056492 21 1 0.000209884 0.000325485 -0.000482411 22 6 0.000396018 -0.000243965 -0.000879089 23 1 0.000069513 -0.000099347 -0.000212399 24 1 0.000491273 -0.000455371 0.000066054 25 6 0.000045470 0.000659785 0.000371048 26 1 -0.000690556 0.000136188 0.000060927 27 1 -0.000094253 0.000164989 0.000072512 ------------------------------------------------------------------- Cartesian Forces: Max 0.035913366 RMS 0.006824729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046041581 RMS 0.004985907 Search for a local minimum. Step number 45 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 44 DE= 2.86D-03 DEPred=-2.06D-01 R=-1.38D-02 Trust test=-1.38D-02 RLast= 8.17D+00 DXMaxT set to 3.61D-01 ITU= -1 1 0 0 -1 1 1 1 1 1 1 1 -1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96655. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. Iteration 1 RMS(Cart)= 0.10004272 RMS(Int)= 0.57514412 Iteration 2 RMS(Cart)= 0.03053627 RMS(Int)= 0.57114432 Iteration 3 RMS(Cart)= 0.01407874 RMS(Int)= 0.56905060 Iteration 4 RMS(Cart)= 0.00637990 RMS(Int)= 0.56667444 Iteration 5 RMS(Cart)= 0.00709618 RMS(Int)= 0.55970785 Iteration 6 RMS(Cart)= 0.00362263 RMS(Int)= 0.55150361 Iteration 7 RMS(Cart)= 0.03530386 RMS(Int)= 0.52663352 Iteration 8 RMS(Cart)= 0.04589502 RMS(Int)= 0.49483565 Iteration 9 RMS(Cart)= 0.03034819 RMS(Int)= 0.46511437 Iteration 10 RMS(Cart)= 0.02035178 RMS(Int)= 0.43721874 Iteration 11 RMS(Cart)= 0.01338092 RMS(Int)= 0.41202632 Iteration 12 RMS(Cart)= 0.00861920 RMS(Int)= 0.39066060 Iteration 13 RMS(Cart)= 0.00568030 RMS(Int)= 0.37311261 Iteration 14 RMS(Cart)= 0.00400921 RMS(Int)= 0.35832537 Iteration 15 RMS(Cart)= 0.00301177 RMS(Int)= 0.34540159 Iteration 16 RMS(Cart)= 0.00237231 RMS(Int)= 0.33376950 Iteration 17 RMS(Cart)= 0.00182826 RMS(Int)= 0.32366308 Iteration 18 RMS(Cart)= 0.00145746 RMS(Int)= 0.31472686 Iteration 19 RMS(Cart)= 0.00119524 RMS(Int)= 0.30673647 Iteration 20 RMS(Cart)= 0.00092673 RMS(Int)= 0.30000173 Iteration 21 RMS(Cart)= 0.00072601 RMS(Int)= 0.29437762 Iteration 22 RMS(Cart)= 0.00058787 RMS(Int)= 0.28955626 Iteration 23 RMS(Cart)= 0.00049776 RMS(Int)= 0.28525737 Iteration 24 RMS(Cart)= 0.00043305 RMS(Int)= 0.28133334 Iteration 25 RMS(Cart)= 0.00038553 RMS(Int)= 0.27767413 Iteration 26 RMS(Cart)= 0.00030207 RMS(Int)= 0.27453916 Iteration 27 RMS(Cart)= 0.00032268 RMS(Int)= 0.27121038 Iteration 28 RMS(Cart)= 0.00029968 RMS(Int)= 0.26797962 Iteration 29 RMS(Cart)= 0.00028054 RMS(Int)= 0.26481893 Iteration 30 RMS(Cart)= 0.00026412 RMS(Int)= 0.26170755 Iteration 31 RMS(Cart)= 0.00024971 RMS(Int)= 0.25862810 Iteration 32 RMS(Cart)= 0.00023703 RMS(Int)= 0.25556421 Iteration 33 RMS(Cart)= 0.00022559 RMS(Int)= 0.25249984 Iteration 34 RMS(Cart)= 0.00021425 RMS(Int)= 0.24941212 Iteration 35 RMS(Cart)= 0.00020566 RMS(Int)= 0.24628445 Iteration 36 RMS(Cart)= 0.00003668 RMS(Int)= 0.23377692 Iteration 37 RMS(Cart)= 0.00001157 RMS(Int)= 0.23062086 Iteration 38 RMS(Cart)= 0.00020371 RMS(Int)= 0.21639731 Iteration 39 RMS(Cart)= 0.00011232 RMS(Int)= 0.21356260 Iteration 40 RMS(Cart)= 0.00087764 RMS(Int)= 0.18417685 Iteration 41 RMS(Cart)= 0.00002234 RMS(Int)= 0.18096269 Iteration 42 RMS(Cart)= 0.00034162 RMS(Int)= 0.17606444 Iteration 43 RMS(Cart)= 0.00004830 RMS(Int)= 0.17268243 Iteration 44 RMS(Cart)= 0.00018410 RMS(Int)= 0.16981254 Iteration 45 RMS(Cart)= 0.00013218 RMS(Int)= 0.16495090 Iteration 46 RMS(Cart)= 0.00117484 RMS(Int)= 0.15028535 Iteration 47 RMS(Cart)= 0.00001430 RMS(Int)= 0.14688354 New curvilinear step failed, DQL= 8.00D+00 SP=-9.96D-01. OIter 1 Iteration 1 Try 1 RMS(Cart)= 1.51078365 RMS(Int)= 0.77564123 OIter 1 Iteration 2 Try 1 RMS(Cart)= 1.00030305 RMS(Int)= 0.92126125 OIter 1 Iteration 3 Try 1 RMS(Cart)= 1.18999555 RMS(Int)= 1.10468504 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83876 -0.00841 -0.00907 0.00000 2.23385 5.07260 R2 2.71115 -0.02386 -0.04485 0.00000 2.82914 5.54029 R3 2.30646 -0.01319 -0.00739 0.00000 2.48397 4.79043 R4 2.57661 -0.02494 -0.02641 0.00000 2.87660 5.45322 R5 2.09820 -0.01412 -0.03536 0.00000 1.92578 4.02398 R6 7.98890 0.00227 -0.18829 0.00000 2.38354 10.37244 R7 2.86751 -0.02152 -0.03627 0.00000 2.34158 5.20908 R8 6.21132 -0.00064 -0.19799 0.00000 -0.05257 6.15875 R9 8.32955 -0.00140 -0.19539 0.00000 0.07724 8.40679 R10 2.06532 -0.00183 -0.00430 0.00000 0.20917 2.27449 R11 2.66756 -0.01146 -0.00519 0.00000 2.59324 5.26080 R12 2.33804 -0.04604 -0.03763 0.00000 2.53339 4.87143 R13 2.12141 -0.00080 -0.00047 0.00000 0.27706 2.39847 R14 2.86107 -0.00138 -0.00026 0.00000 0.07195 2.93302 R15 2.11970 -0.00074 -0.00238 0.00000 0.57439 2.69409 R16 7.70072 -0.00037 -0.16935 0.00000 0.89509 8.59582 R17 2.87009 -0.00198 -0.00373 0.00000 0.72390 3.59399 R18 2.12155 -0.00038 -0.00100 0.00000 0.28539 2.40694 R19 2.11969 -0.00068 -0.00152 0.00000 0.59766 2.71736 R20 2.86940 -0.00172 -0.00235 0.00000 0.71998 3.58937 R21 2.12096 -0.00089 -0.00197 0.00000 0.32617 2.44713 R22 2.12158 -0.00004 0.00000 0.00000 0.02974 2.15132 R23 2.86313 -0.00086 -0.00300 0.00000 0.59630 3.45943 R24 2.86767 -0.00102 -0.00142 0.00000 0.60498 3.47265 R25 2.12111 -0.00025 -0.00023 0.00000 0.01018 2.13129 R26 2.12012 -0.00062 -0.00161 0.00000 0.40260 2.52272 R27 2.87018 -0.00176 -0.00326 0.00000 0.45400 3.32418 R28 2.11938 -0.00020 -0.00008 0.00000 0.08400 2.20338 R29 2.12128 -0.00066 -0.00150 0.00000 0.38679 2.50807 R30 2.12149 -0.00071 -0.00200 0.00000 0.37386 2.49535 R31 2.11934 -0.00009 0.00032 0.00000 0.05340 2.17274 A1 1.89704 -0.00140 -0.00728 0.00000 -0.13633 1.76071 A2 2.33764 0.00470 0.01459 0.00000 -0.02825 2.30940 A3 2.04850 -0.00330 -0.00730 0.00000 0.16456 2.21306 A4 1.86983 0.00346 0.01394 0.00000 0.00291 1.87274 A5 2.12742 -0.00099 -0.00353 0.00000 -0.15962 1.96780 A6 2.28593 -0.00247 -0.01041 0.00000 0.15671 2.44264 A7 1.90089 -0.00349 -0.01536 0.00000 0.14020 2.04109 A8 1.37337 0.00111 0.12116 0.00000 -0.03827 1.33510 A9 2.26480 0.00212 0.01040 0.00000 0.55278 2.81759 A10 2.36789 0.00019 -0.16689 0.00000 -0.38852 1.97937 A11 2.11744 0.00137 0.00500 0.00000 -0.76239 1.35505 A12 1.14810 0.00027 0.00220 0.00000 0.37529 1.52339 A13 1.87787 0.00516 0.01124 0.00000 -0.21255 1.66532 A14 2.36289 -0.00395 -0.01234 0.00000 0.01628 2.37917 A15 2.04242 -0.00120 0.00110 0.00000 0.19607 2.23850 A16 1.87914 -0.00373 -0.00254 0.00000 0.20482 2.08396 A17 3.07816 0.00045 0.06029 0.00000 -0.35527 2.72290 A18 1.90913 -0.00090 -0.00900 0.00000 -0.38153 1.52761 A19 1.87151 0.00067 0.00657 0.00000 0.27421 2.14572 A20 0.27099 -0.00036 -0.01804 0.00000 0.13604 0.40703 A21 1.90484 -0.00055 0.00175 0.00000 -0.04160 1.86324 A22 1.91820 -0.00035 -0.00229 0.00000 -0.13710 1.78110 A23 2.15563 -0.00119 -0.01651 0.00000 -0.22423 1.93140 A24 1.94387 0.00131 0.00379 0.00000 0.31046 2.25432 A25 1.65412 0.00106 0.03539 0.00000 0.31345 1.96758 A26 1.91480 -0.00022 -0.00073 0.00000 -0.01213 1.90267 A27 1.85091 -0.00067 -0.01519 0.00000 -0.22306 1.62784 A28 1.89905 0.00012 0.00235 0.00000 -0.19953 1.69952 A29 1.91664 0.00063 -0.00163 0.00000 0.18450 2.10114 A30 1.94885 -0.00114 -0.00009 0.00000 -0.17808 1.77078 A31 1.87235 -0.00020 -0.00085 0.00000 -0.01274 1.85961 A32 1.91094 0.00087 0.00081 0.00000 0.27381 2.18476 A33 1.91435 -0.00023 -0.00059 0.00000 -0.04767 1.86668 A34 1.75463 -0.00015 -0.01570 0.00000 -0.40001 1.35462 A35 1.87069 -0.00001 -0.00102 0.00000 -0.12342 1.74728 A36 1.91243 -0.00006 0.00004 0.00000 0.03352 1.94595 A37 1.91277 -0.00026 -0.00116 0.00000 0.02646 1.93923 A38 1.90242 -0.00007 0.00190 0.00000 -0.02680 1.87562 A39 1.90818 0.00030 0.00297 0.00000 0.00043 1.90861 A40 1.95538 0.00010 -0.00264 0.00000 0.06957 2.02494 A41 1.89981 0.00042 -0.00012 0.00000 0.02851 1.92832 A42 1.91150 -0.00009 0.00158 0.00000 0.02760 1.93910 A43 1.95770 -0.00055 -0.00240 0.00000 -0.03073 1.92697 A44 1.87013 -0.00003 0.00069 0.00000 -0.03742 1.83271 A45 1.90977 0.00030 0.00037 0.00000 -0.07139 1.83839 A46 1.91282 -0.00002 0.00001 0.00000 0.08025 1.99306 A47 1.96088 -0.00055 -0.00037 0.00000 -0.09551 1.86537 A48 1.90337 0.00044 -0.00026 0.00000 0.14581 2.04918 A49 1.91160 -0.00009 0.00128 0.00000 0.02724 1.93884 A50 1.91708 -0.00046 -0.00045 0.00000 -0.11906 1.79802 A51 1.90307 0.00072 -0.00047 0.00000 0.21124 2.11431 A52 1.86540 -0.00005 0.00030 0.00000 -0.16462 1.70078 A53 1.96113 0.00018 0.00067 0.00000 0.04926 2.01039 A54 1.91541 -0.00008 0.00008 0.00000 0.05584 1.97126 A55 1.90390 -0.00012 -0.00097 0.00000 -0.01930 1.88460 A56 1.90186 -0.00035 0.00075 0.00000 0.01023 1.91209 A57 1.91414 0.00029 -0.00105 0.00000 0.04517 1.95931 A58 1.86493 0.00008 0.00053 0.00000 -0.16200 1.70293 D1 -0.00053 -0.00013 -0.00170 0.00000 -0.02517 -0.02570 D2 3.13749 0.00005 -0.00047 0.00000 -0.02331 3.11419 D3 3.13953 -0.00008 -0.00004 0.00000 -0.01769 3.12184 D4 -0.00564 0.00011 0.00120 0.00000 -0.01583 -0.02146 D5 -0.00188 -0.00004 0.00228 0.00000 0.00542 0.00353 D6 3.14096 -0.00009 0.00094 0.00000 -0.00132 3.13964 D7 0.00257 0.00025 0.00043 0.00000 0.04288 0.04546 D8 2.35240 0.00056 -0.13916 0.00000 -0.39319 1.95921 D9 3.13273 0.00018 0.00460 0.00000 -0.65427 2.47846 D10 -3.13500 0.00003 -0.00097 0.00000 0.04132 -3.09369 D11 -0.78518 0.00035 -0.14057 0.00000 -0.39476 -1.17993 D12 -0.00485 -0.00003 0.00320 0.00000 -0.65583 -0.66068 D13 -0.00382 -0.00029 0.00098 0.00000 -0.03424 -0.03806 D14 3.13840 -0.00056 -0.00015 0.00000 -0.01328 3.12512 D15 -1.62866 0.00163 -0.08337 0.00000 0.08523 -1.54343 D16 1.51356 0.00136 -0.08450 0.00000 0.10619 1.61975 D17 -3.13512 -0.00024 -0.00281 0.00000 0.16919 -2.96594 D18 0.00710 -0.00052 -0.00394 0.00000 0.19015 0.19725 D19 -2.68446 0.00154 2.92435 0.00000 0.91886 -1.76560 D20 -0.84208 -0.00233 2.98679 0.00000 1.06300 0.22092 D21 1.09187 -0.00013 3.01844 0.00000 0.44295 1.53482 D22 -0.87359 0.00044 -0.18557 0.00000 0.25312 -0.62047 D23 2.25534 0.00035 -0.18102 0.00000 -0.37009 1.88524 D24 -0.01576 0.00012 0.01549 0.00000 -0.10057 -0.11633 D25 0.00337 0.00020 -0.00198 0.00000 0.01728 0.02065 D26 -3.13872 0.00041 -0.00109 0.00000 -0.00121 -3.13993 D27 1.79256 -0.00055 2.99895 0.00000 0.49469 2.28726 D28 -0.28688 -0.00002 3.00289 0.00000 0.78053 0.49365 D29 -0.94572 -0.00071 2.91088 0.00000 0.21528 -0.73045 D30 -2.35992 0.00015 2.99905 0.00000 0.63861 -1.72131 D31 3.11573 -0.00033 0.00922 0.00000 -0.05457 3.06116 D32 -1.12291 -0.00015 0.00863 0.00000 -0.10715 -1.23006 D33 1.00453 -0.00077 0.00670 0.00000 -0.18158 0.82295 D34 -1.11712 -0.00025 0.01056 0.00000 0.04505 -1.07207 D35 0.92741 -0.00007 0.00997 0.00000 -0.00753 0.91989 D36 3.05486 -0.00069 0.00803 0.00000 -0.08196 2.97290 D37 -3.04112 -0.00064 -0.02486 0.00000 -0.12860 3.11347 D38 -0.99658 -0.00046 -0.02545 0.00000 -0.18118 -1.17776 D39 1.13086 -0.00109 -0.02738 0.00000 -0.25561 0.87525 D40 1.00863 0.00011 0.01059 0.00000 0.13805 1.14667 D41 3.05316 0.00030 0.01000 0.00000 0.08547 3.13863 D42 -1.10258 -0.00033 0.00807 0.00000 0.01104 -1.09154 D43 0.15789 -0.00093 -0.15525 0.00000 0.69322 0.85111 D44 -0.30217 -0.00051 -0.05079 0.00000 1.02096 0.71879 D45 -2.35664 -0.00038 -0.06823 0.00000 1.09323 -1.26342 D46 1.97007 -0.00037 -0.07620 0.00000 1.09152 3.06159 D47 -1.52662 0.00093 -0.00200 0.00000 0.42807 -1.09854 D48 0.60308 0.00029 -0.00300 0.00000 0.30539 0.90847 D49 2.63890 0.00044 -0.00206 0.00000 0.20484 2.84374 D50 0.58301 0.00028 -0.00967 0.00000 0.07743 0.66043 D51 2.71271 -0.00036 -0.01067 0.00000 -0.04526 2.66745 D52 -1.53466 -0.00021 -0.00973 0.00000 -0.14580 -1.68047 D53 2.71072 0.00056 -0.01054 0.00000 0.12152 2.83224 D54 -1.44276 -0.00007 -0.01154 0.00000 -0.00116 -1.44393 D55 0.59305 0.00007 -0.01060 0.00000 -0.10171 0.49134 D56 -1.80535 0.00139 0.02243 0.00000 0.36870 -1.43665 D57 0.32435 0.00076 0.02144 0.00000 0.24602 0.57037 D58 2.36016 0.00090 0.02238 0.00000 0.14547 2.50564 D59 0.49506 -0.00048 -0.00702 0.00000 -0.08168 0.41338 D60 -1.62390 -0.00010 -0.00847 0.00000 -0.17794 -1.80184 D61 2.62158 -0.00008 -0.00859 0.00000 -0.00296 2.61862 D62 -1.60920 -0.00047 -0.01045 0.00000 0.14384 -1.46536 D63 2.55502 -0.00009 -0.01190 0.00000 0.04759 2.60260 D64 0.51731 -0.00007 -0.01202 0.00000 0.22257 0.73988 D65 2.62382 -0.00060 -0.00955 0.00000 0.00554 2.62936 D66 0.50486 -0.00022 -0.01100 0.00000 -0.09071 0.41414 D67 -1.53285 -0.00020 -0.01112 0.00000 0.08427 -1.44858 D68 -1.07443 -0.00002 -0.00783 0.00000 -0.10734 -1.18178 D69 0.96497 0.00013 -0.00617 0.00000 -0.11986 0.84512 D70 3.09283 -0.00033 -0.00667 0.00000 -0.01798 3.07486 D71 -3.11653 0.00006 -0.00771 0.00000 0.03642 -3.08010 D72 -1.07712 0.00022 -0.00605 0.00000 0.02391 -1.05321 D73 1.05074 -0.00024 -0.00655 0.00000 0.12579 1.17653 D74 1.05247 -0.00033 -0.01103 0.00000 0.00911 1.06158 D75 3.09187 -0.00017 -0.00937 0.00000 -0.00340 3.08847 D76 -1.06345 -0.00063 -0.00987 0.00000 0.09847 -0.96498 D77 2.67195 0.00011 0.00421 0.00000 0.07436 2.74630 D78 -1.48454 -0.00011 0.00527 0.00000 0.19258 -1.29197 D79 0.55127 -0.00006 0.00574 0.00000 0.02855 0.57982 D80 -1.56562 0.00013 0.00403 0.00000 -0.05877 -1.62439 D81 0.56108 -0.00010 0.00509 0.00000 0.05945 0.62053 D82 2.59689 -0.00005 0.00556 0.00000 -0.10458 2.49231 D83 0.54524 0.00031 0.00673 0.00000 -0.04557 0.49967 D84 2.67194 0.00008 0.00778 0.00000 0.07265 2.74459 D85 -1.57543 0.00013 0.00825 0.00000 -0.09138 -1.66681 D86 0.45609 0.00049 0.01139 0.00000 0.01288 0.46897 D87 -1.66581 0.00062 0.01228 0.00000 -0.03514 -1.70094 D88 2.57863 0.00051 0.01244 0.00000 0.13320 2.71184 D89 -1.65409 0.00011 0.01285 0.00000 0.04113 -1.61296 D90 2.50720 0.00025 0.01374 0.00000 -0.00689 2.50031 D91 0.46846 0.00014 0.01390 0.00000 0.16145 0.62991 D92 2.58320 -0.00001 0.01179 0.00000 0.08551 2.66871 D93 0.46130 0.00012 0.01268 0.00000 0.03750 0.49880 D94 -1.57744 0.00002 0.01285 0.00000 0.20584 -1.37160 Item Value Threshold Converged? Maximum Force 0.046042 0.000450 NO RMS Force 0.004986 0.000300 NO Maximum Displacement 7.172880 0.001800 NO RMS Displacement 1.510784 0.001200 NO Predicted change in Energy=-1.744772D+03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.550854 -0.137866 -1.300409 2 6 0 2.397147 -1.581398 -0.605238 3 6 0 1.480512 -0.582736 1.942275 4 6 0 2.837704 1.569979 3.001658 5 8 0 4.712884 1.733579 0.950558 6 1 0 1.897153 -3.062706 -2.050949 7 1 0 -0.901205 0.271639 -0.111743 8 8 0 2.657347 3.028545 5.119524 9 8 0 6.097236 -0.237519 -3.306630 10 6 0 -1.564731 1.057605 -0.855319 11 6 0 -1.483017 -0.028108 -1.961452 12 1 0 -0.983866 2.186884 -1.503239 13 1 0 0.754757 -0.235844 2.837610 14 1 0 -2.216843 0.558894 -2.821240 15 1 0 -0.232743 -0.309231 -2.613770 16 6 0 -2.967825 -1.293983 0.518171 17 1 0 -3.639601 -2.351208 0.846693 18 1 0 -2.276023 -1.209049 1.418291 19 6 0 -4.030186 0.196758 0.499124 20 1 0 -4.782349 0.134712 -0.338973 21 1 0 -4.760470 0.280797 1.613466 22 6 0 -3.069642 1.630136 0.156864 23 1 0 -2.867220 2.070097 1.217509 24 1 0 -3.619774 2.713707 -0.376733 25 6 0 -1.966310 -1.589570 -0.993958 26 1 0 -0.930041 -2.351728 -0.695745 27 1 0 -2.481956 -2.313571 -1.723265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.684307 0.000000 3 C 4.487751 2.885718 0.000000 4 C 4.935524 4.809882 2.756528 0.000000 5 O 2.931793 4.332691 4.098421 2.783896 0.000000 6 H 4.019966 2.129401 4.719076 6.919194 6.319948 7 H 5.595139 3.815287 3.259068 5.035712 5.897775 8 O 7.404530 7.354738 4.951889 2.577848 4.825189 9 O 2.534985 4.774326 6.998880 7.327079 4.891350 10 C 6.247211 4.766902 4.448680 5.875392 6.567084 11 C 6.070966 4.394053 4.932463 6.771630 7.069125 12 H 6.006558 5.141752 5.061178 5.939619 6.219290 13 H 5.616329 4.044893 1.203611 2.761625 4.806908 14 H 6.971380 5.548011 6.137168 7.776689 7.976683 15 H 4.963576 3.545269 4.875202 6.670241 6.429365 16 C 7.821405 5.488860 4.724579 6.933553 8.267187 17 H 8.751714 6.256440 5.526604 7.872424 9.298402 18 H 7.425969 5.106059 3.844266 6.031604 7.597543 19 C 8.774084 6.759591 5.749616 7.437494 8.888582 20 H 9.386551 7.386548 6.703897 8.443045 9.714870 21 H 9.765588 7.721522 6.309014 7.830792 9.607000 22 C 7.957477 6.385964 5.365481 6.556921 7.823578 23 H 8.138971 6.661035 5.144471 5.998289 7.592265 24 H 8.703092 7.396181 6.500558 7.377036 8.494442 25 C 6.683920 4.380745 4.638508 7.001874 7.709481 26 H 5.941970 3.416398 3.987386 6.576205 7.158397 27 H 7.373799 5.058825 5.668608 8.105901 8.677239 6 7 8 9 10 6 H 0.000000 7 H 4.765416 0.000000 8 O 9.439116 6.901447 0.000000 9 O 5.215278 7.710041 9.669544 0.000000 10 C 5.512815 1.269218 7.576892 8.148130 0.000000 11 C 4.543385 1.962085 8.753625 7.701532 1.552088 12 H 6.013190 2.368809 7.604460 7.698828 1.425650 13 H 5.761443 3.420297 4.413979 8.142099 4.548710 14 H 5.534826 3.025689 9.639120 8.366229 2.130448 15 H 3.526308 2.654128 8.904898 6.368189 2.595108 16 C 5.778994 2.668123 8.455723 9.895482 3.063513 17 H 6.289531 3.911105 9.319355 10.794618 4.338425 18 H 5.734725 2.534475 7.482945 9.663344 3.288306 19 C 7.229130 3.188932 8.607566 10.827606 2.941775 20 H 7.600664 3.890200 9.670497 11.283214 3.386946 21 H 8.302463 4.227334 8.652546 11.931713 4.112308 22 C 7.180965 2.572893 7.705968 9.975750 1.901858 23 H 7.728372 2.977679 6.831192 10.303126 2.649195 24 H 8.161276 3.663950 8.349264 10.569499 2.682335 25 C 4.267751 2.318804 8.948734 8.496897 2.681048 26 H 3.214823 2.687740 8.696783 7.789045 3.471577 27 H 4.454792 3.432068 10.088329 8.967696 3.599925 11 12 13 14 15 11 C 0.000000 12 H 2.316312 0.000000 13 H 5.299225 5.266441 0.000000 14 H 1.273699 2.430578 6.440854 0.000000 15 H 1.437963 2.833383 5.540586 2.175624 0.000000 16 C 3.155253 4.487608 4.511882 3.892145 4.273110 17 H 4.234776 5.759287 5.267723 4.893533 5.267937 18 H 3.666898 4.662335 3.485287 4.593773 4.608925 19 C 3.548671 4.153327 5.343346 3.800549 4.936265 20 H 3.680290 4.471621 6.394336 3.594913 5.105948 21 H 4.859749 5.254499 5.673022 5.119961 6.222377 22 C 3.123206 2.723302 5.029345 3.277794 4.414245 23 H 4.052687 3.311062 4.589206 4.360989 5.223062 24 H 3.820290 2.914544 6.178056 3.547824 5.061074 25 C 1.899415 3.935247 4.890572 2.831541 2.695981 26 H 2.703148 4.610200 4.449731 3.826920 2.887359 27 H 2.505584 4.748345 5.966141 3.086566 3.141550 16 17 18 19 20 16 C 0.000000 17 H 1.294965 0.000000 18 H 1.138429 1.868314 0.000000 19 C 1.830651 2.601056 2.428631 0.000000 20 H 2.463404 2.981857 3.342953 1.127832 0.000000 21 H 2.625487 2.961712 2.903482 1.334966 1.958019 22 C 2.948114 4.080663 3.206555 1.759078 2.327124 23 H 3.437474 4.503556 3.338057 2.319044 3.136250 24 H 4.157820 5.210617 4.518384 2.696404 2.829173 25 C 1.837645 2.601537 2.461639 3.111246 3.366338 26 H 2.597110 3.117825 2.754366 4.187290 4.598908 27 H 2.509913 2.818909 3.336428 3.692938 3.633479 21 22 23 24 25 21 H 0.000000 22 C 2.607930 0.000000 23 H 2.634913 1.165979 0.000000 24 H 3.343820 1.327215 1.876747 0.000000 25 C 4.254911 3.592804 4.369827 4.651140 0.000000 26 H 5.189878 4.600008 5.192855 5.744134 1.320481 27 H 4.801682 4.408298 5.292743 5.327411 1.149764 26 27 26 H 0.000000 27 H 1.861637 0.000000 Stoichiometry C10H14O3 Framework group C1[X(C10H14O3)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.833080 1.856500 -0.010807 2 6 0 1.567673 1.695778 -1.441752 3 6 0 0.860497 -1.096368 -1.618361 4 6 0 2.476947 -2.881571 -0.277247 5 8 0 4.278297 -0.967323 0.639743 6 1 0 0.858855 3.600267 -2.078025 7 1 0 -1.495437 0.169083 0.244361 8 8 0 2.533279 -5.432340 0.091126 9 8 0 5.281695 3.819859 0.676859 10 6 0 -2.100638 0.433289 1.328261 11 6 0 -2.176609 1.907273 0.848077 12 1 0 -1.429431 0.562090 2.579408 13 1 0 0.210478 -2.108771 -1.652919 14 1 0 -2.877128 2.357328 1.811941 15 1 0 -0.989067 2.716200 0.792247 16 6 0 -3.689697 0.127605 -1.273000 17 1 0 -4.455981 0.245153 -2.310268 18 1 0 -2.958549 -0.658084 -1.652653 19 6 0 -4.588936 -0.598998 0.146401 20 1 0 -5.375255 0.116239 0.523420 21 1 0 -5.262705 -1.691692 -0.219918 22 6 0 -3.496590 -0.846520 1.502819 23 1 0 -3.208105 -1.972069 1.405744 24 1 0 -3.949633 -0.891947 2.749489 25 6 0 -2.784074 1.691236 -0.938566 26 1 0 -1.823178 1.845036 -1.831143 27 1 0 -3.400947 2.620257 -1.218467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4036662 0.2267232 0.1639394 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 365.4889891297 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=901537. Matrix for removal 1 Erem= 7.38028773564253 Crem= 0.000D+00 Matrix for removal 1 Erem= 3.78145318430222 Crem= 0.000D+00 Matrix for removal 1 Erem= 3.02666770189450 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.87792024282533 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.60212048075209 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.45433009214275 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.41418405459308 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= 2.40021771822279 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= 2.39499394844819 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= 2.39335799442227 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.39166100133775 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.38974568129930 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.38697170599875 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.38490236971734 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.38243267036359 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37957739947649 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37921982002297 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37578791789605 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37564311798280 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37517709249545 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37449422157141 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37375364212369 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37350864192456 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37321433307722 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37316231004746 Crem= 0.000D+00 Matrix for removal 4 Erem= 2.37315170510954 Crem= 0.000D+00 Matrix for removal 3 Erem= 2.37314649044021 Crem= 0.000D+00 Matrix for removal 2 Erem= 2.37314641159406 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37313835092579 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37313301994931 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37292747844606 Crem= 0.000D+00 Matrix for removal 1 Erem= 2.37281909609965 Crem= 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RAM1) = 2.37171245195 A.U. after 129 cycles Convg = 0.3492D-06 -V/T = 1.0560 Convergence failure -- run terminated. Error termination via Lnk1e in /apps/gaussian/g09_c01/g09/l502.exe at Fri Nov 2 01:22:47 2012. Job cpu time: 0 days 0 hours 5 minutes 23.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1